3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid

C69H92ClN17O17S2 — CID 153361311

About 3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid

3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid (PubChem CID 153361311) has the molecular formula C69H92ClN17O17S2 and a molecular weight of 1531.18 g/mol. Its IUPAC name is 3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid
• PubChem CID: 153361311
• Molecular Formula: C69H92ClN17O17S2
• Molecular Weight: 1531.18 g/mol
• Exact Mass: 1529.60
• IUPAC Name: 3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid
• SMILES: NCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@H](C2CCCC2)NC1=O
• InChI: InChI=1S/C69H92ClN17O17S2/c70-43-13-5-3-11-39(43)32-49-64(100)79-45(15-7-28-76-69(73)74)60(96)75-29-26-54(89)78-46(21-23-56(91)92)61(97)81-50(33-40-34-77-44-14-6-4-12-42(40)44)65(101)80-47(22-24-57(93)94)62(98)84-51(59(72)95)35-105-106-36-52(66(102)86-58(68(104)83-49)38-9-1-2-10-38)85-63(99)48(31-37-17-19-41(88)20-18-37)82-67(103)53-16-8-30-87(53)55(90)25-27-71/h3-6,11-14,17-20,34,38,45-53,58,77,88H,1-2,7-10,15-16,21-33,35-36,71H2,(H2,72,95)(H,75,96)(H,78,89)(H,79,100)(H,80,101)(H,81,97)(H,82,103)(H,83,104)(H,84,98)(H,85,99)(H,86,102)(H,91,92)(H,93,94)(H4,73,74,76)/t45-,46-,47-,48-,49+,50-,51+,52-,53-,58-/m0/s1
• InChIKey: NGYPGHQKVYKQGU-PUFYTGPRSA-N
• XLogP: -1.38
• TPSA: 555.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.18
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid?

The IUPAC name of 3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid (CID 153361311) is 3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid.

What is the SMILES notation for 3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid?

The canonical SMILES for 3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid is NCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@H](C2CCCC2)NC1=O.

What is the InChIKey of 3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid?

The InChIKey is NGYPGHQKVYKQGU-PUFYTGPRSA-N. The full InChI is InChI=1S/C69H92ClN17O17S2/c70-43-13-5-3-11-39(43)32-49-64(100)79-45(15-7-28-76-69(73)74)60(96)75-29-26-54(89)78-46(21-23-56(91)92)61(97)81-50(33-40-34-77-44-14-6-4-12-42(40)44)65(101)80-47(22-24-57(93)94)62(98)84-51(59(72)95)35-105-106-36-52(66(102)86-58(68(104)83-49)38-9-1-2-10-38)85-63(99)48(31-37-17-19-41(88)20-18-37)82-67(103)53-16-8-30-87(53)55(90)25-27-71/h3-6,11-14,17-20,34,38,45-53,58,77,88H,1-2,7-10,15-16,21-33,35-36,71H2,(H2,72,95)(H,75,96)(H,78,89)(H,79,100)(H,80,101)(H,81,97)(H,82,103)(H,83,104)(H,84,98)(H,85,99)(H,86,102)(H,91,92)(H,93,94)(H4,73,74,76)/t45-,46-,47-,48-,49+,50-,51+,52-,53-,58-/m0/s1.

What are the key properties of 3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid?

3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid has a molecular weight of 1531.18 g/mol, XLogP of -1.38, 24 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,7S,10S,13S,20S,23R,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-chlorophenyl)methyl]-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid is sourced from PubChem (CID 153361311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).