Aviptadil

Synopsis, Chemistry

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Also known as: Guinea pig vip, Guinea pig vip octacosapeptide, Vip, human, porcine, rat vip (28 amino acids), 96886-24-7, Akos034834067

Molecular Formula

C₁₄₇H₂₃₉N₄₃O₄₂S₂

Molecular Weight

3344.9 g/mol

InChI Key

UGKBLTCXYMBLJU-UHFFFAOYSA-N

1 2D Structure

Aviptadil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[6-amino-1-[[5-amino-1-[[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[1-[[4-amino-1-[[1-[[1-[[1-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C147H239N43O42S2/c1-71(2)55-97(175-120(207)77(12)165-130(217)105(65-112(201)202)181-140(227)107(68-191)185-121(208)87(151)62-84-67-160-70-163-84)133(220)179-102(59-81-29-19-18-20-30-81)137(224)189-117(80(15)195)145(232)184-106(66-113(203)204)139(226)190-116(79(14)194)144(231)183-103(61-83-38-42-86(197)43-39-83)138(225)188-115(78(13)193)143(230)173-92(35-28-52-162-147(158)159)127(214)176-98(56-72(3)4)131(218)170-91(34-27-51-161-146(156)157)125(212)167-89(32-22-25-49-149)124(211)171-93(44-45-109(152)198)128(215)172-94(46-53-233-16)122(209)164-76(11)119(206)166-95(47-54-234-17)129(216)169-88(31-21-24-48-148)123(210)168-90(33-23-26-50-150)126(213)178-101(60-82-36-40-85(196)41-37-82)135(222)177-99(57-73(5)6)134(221)180-104(64-111(154)200)136(223)186-108(69-192)141(228)187-114(75(9)10)142(229)182-100(58-74(7)8)132(219)174-96(118(155)205)63-110(153)199/h18-20,29-30,36-43,67,70-80,87-108,114-117,191-197H,21-28,31-35,44-66,68-69,148-151H2,1-17H3,(H2,152,198)(H2,153,199)(H2,154,200)(H2,155,205)(H,160,163)(H,164,209)(H,165,217)(H,166,206)(H,167,212)(H,168,210)(H,169,216)(H,170,218)(H,171,211)(H,172,215)(H,173,230)(H,174,219)(H,175,207)(H,176,214)(H,177,222)(H,178,213)(H,179,220)(H,180,221)(H,181,227)(H,182,229)(H,183,231)(H,184,232)(H,185,208)(H,186,223)(H,187,228)(H,188,225)(H,189,224)(H,190,226)(H,201,202)(H,203,204)(H4,156,157,161)(H4,158,159,162)

2.1.3 InChI Key

UGKBLTCXYMBLJU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CNC=N4)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Aviptadil

2. Invicorp

3. Porcine Vasoactive Intestinal Octacosapeptide

4. Rlf-100

5. Zyesami

2.2.2 Depositor-Supplied Synonyms

1. Guinea Pig Vip

2. Guinea Pig Vip Octacosapeptide

3. Vip, Human, Porcine, Rat Vip (28 Amino Acids)

4. 96886-24-7

5. Akos034834067

2.3 Create Date

2007-07-04

3 Chemical and Physical Properties

Molecular Formula	C₁₄₇H₂₃₉N₄₃O₄₂S₂
Molecular Weight	3344.9 g/mol
XLogP3	-13.7
Hydrogen Bond Donor Count	51
Hydrogen Bond Acceptor Count	51
Rotatable Bond Count	116
Exact Mass	3343.7362760 g/mol
Monoisotopic Mass	3342.7329212 g/mol
Topological Polar Surface Area	1480 Å²
Heavy Atom Count	234
Formal Charge	0
Complexity	7510
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	31
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1