Also known as: Aod 9604, 221231-10-3, Aod-9604, 7up768ip4m, Aod9604, Ex-a4625

Molecular Formula

C₇₈H₁₂₃N₂₃O₂₃S₂

Molecular Weight

1815.1 g/mol

InChI Key

GVIYUKXRXPXMQM-BPXGDYAESA-N

FDA UNII

7UP768IP4M

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[2-[[(4R,7S,13S,16S,19S,22S,25R)-25-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-22-(3-carbamimidamidopropyl)-13-(2-carboxyethyl)-7,19-bis(hydroxymethyl)-6,9,12,15,18,21,24-heptaoxo-16-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid

2.1.2 InChI

InChI=1S/C78H123N23O23S2/c1-9-41(8)62(101-68(115)47(18-14-28-86-78(83)84)91-69(116)50(29-38(2)3)95-63(110)45(79)30-43-19-21-44(104)22-20-43)75(122)100-61(40(6)7)74(121)94-49(23-25-56(80)105)67(114)98-55-37-126-125-36-54(65(112)88-32-57(106)89-51(76(123)124)31-42-15-11-10-12-16-42)97-70(117)52(34-102)90-58(107)33-87-64(111)48(24-26-59(108)109)93-73(120)60(39(4)5)99-71(118)53(35-103)96-66(113)46(92-72(55)119)17-13-27-85-77(81)82/h10-12,15-16,19-22,38-41,45-55,60-62,102-104H,9,13-14,17-18,23-37,79H2,1-8H3,(H2,80,105)(H,87,111)(H,88,112)(H,89,106)(H,90,107)(H,91,116)(H,92,119)(H,93,120)(H,94,121)(H,95,110)(H,96,113)(H,97,117)(H,98,114)(H,99,118)(H,100,122)(H,101,115)(H,108,109)(H,123,124)(H4,81,82,85)(H4,83,84,86)/t41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-,61-,62-/m0/s1

2.1.3 InChI Key

GVIYUKXRXPXMQM-BPXGDYAESA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC1CSSCC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCNC(=N)N)CO)C(C)C)CCC(=O)O)CO)C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=C(C=C3)O)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCNC(=N)N)CO)C(C)C)CCC(=O)O)CO)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

2.2 Other Identifiers

2.2.1 UNII

7UP768IP4M

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Aod 9604

2. Aod-9604

3. Aod9604

4. Somatostatin (177-191), Tyr-

5. Somatostatin (177-191), Tyrosyl-

6. Tyr-somatostatin (177-191)

2.3.2 Depositor-Supplied Synonyms

1. Aod 9604

2. 221231-10-3

3. Aod-9604

4. 7up768ip4m

5. Aod9604

6. Ex-a4625

7. L-phenylalanine, L-tyrosyl-l-leucyl-l-arginyl-l-isoleucyl-l-valyl-l-glutaminyl-l-cysteinyl-l-arginyl-l-seryl-l-valyl-l-.alpha.-glutamylglycyl-l-seryl-l-cysteinylglycyl-, Cyclic (7->14)-disulfide

8. Tyr-leu-arg-ile-val-gln-cys-arg-ser-val-glu-gly-ser-cys-gly-phe Cyclic (7->14)-disulfide

2.4 Create Date

2013-04-19

3 Chemical and Physical Properties

Molecular Formula	C₇₈H₁₂₃N₂₃O₂₃S₂
Molecular Weight	1815.1 g/mol
XLogP3	-4.8
Hydrogen Bond Donor Count	28
Hydrogen Bond Acceptor Count	28
Rotatable Bond Count	45
Exact Mass	1813.86035961 g/mol
Monoisotopic Mass	1813.86035961 g/mol
Topological Polar Surface Area	815 Å²
Heavy Atom Count	126
Formal Charge	0
Complexity	3710
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

AOD 9604

AOD 9604

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