Also known as: Cep-33457, Ipp 201101, Chembl3989801, P-140

Molecular Formula

C₁₁₉H₁₈₅N₃₄O₃₄PS

Molecular Weight

2699.0 g/mol

InChI Key

AAYJNPGTWYJOET-VURLEEIPSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetic acid;(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C117H181N34O32PS.C2H4O2/c1-9-64(5)94(149-97(161)75(120)24-18-47-128-115(121)122)112(176)144-85(56-71-57-127-62-133-71)106(170)139-80(44-51-185-8)103(167)148-93(63(3)4)110(174)143-83(54-69-32-38-73(154)39-33-69)105(169)146-87(60-152)108(172)138-77(25-14-16-45-118)100(164)137-78(28-20-49-130-117(125)126)101(165)147-88(61-183-184(180,181)182)99(163)132-58-90(156)135-81(26-15-17-46-119)113(177)151-50-21-29-89(151)109(173)140-76(27-19-48-129-116(123)124)98(162)131-59-91(157)136-82(53-68-30-36-72(153)37-31-68)104(168)134-66(7)96(160)142-84(52-67-22-12-11-13-23-67)107(171)150-95(65(6)10-2)111(175)141-79(42-43-92(158)159)102(166)145-86(114(178)179)55-70-34-40-74(155)41-35-70;1-2(3)4/h11-13,22-23,30-41,57,62-66,75-89,93-95,152-155H,9-10,14-21,24-29,42-56,58-61,118-120H2,1-8H3,(H,127,133)(H,131,162)(H,132,163)(H,134,168)(H,135,156)(H,136,157)(H,137,164)(H,138,172)(H,139,170)(H,140,173)(H,141,175)(H,142,160)(H,143,174)(H,144,176)(H,145,166)(H,146,169)(H,147,165)(H,148,167)(H,149,161)(H,150,171)(H,158,159)(H,178,179)(H4,121,122,128)(H4,123,124,129)(H4,125,126,130)(H2,180,181,182);1H3,(H,3,4)/t64-,65-,66-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,93-,94-,95-;/m0./s1

2.1.3 InChI Key

AAYJNPGTWYJOET-VURLEEIPSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CC1=CNC=N1)C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(COP(=O)(O)O)C(=O)NCC(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(C)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)O)NC(=O)C(CCCN=C(N)N)N.CC(=O)O

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](COP(=O)(O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N.CC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Cep-33457

2. Ipp 201101

3. Chembl3989801

4. P-140

2.3 Create Date

2018-06-06

3 Chemical and Physical Properties

Molecular Formula	C₁₁₉H₁₈₅N₃₄O₃₄PS
Molecular Weight	2699.0 g/mol
Hydrogen Bond Donor Count	38
Hydrogen Bond Acceptor Count	42
Rotatable Bond Count	85
Exact Mass	2698.3284321 g/mol
Monoisotopic Mass	2697.3250773 g/mol
Topological Polar Surface Area	1160 Å²
Heavy Atom Count	189
Formal Charge	0
Complexity	5770
Isotope Atom Count	0
Defined Atom Stereocenter Count	21
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

IPP 201101

IPP 201101

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