3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid

C70H96N18O16S2 — CID 153361163

About 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid

3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid (PubChem CID 153361163) has the molecular formula C70H96N18O16S2 and a molecular weight of 1509.78 g/mol. Its IUPAC name is 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid
• PubChem CID: 153361163
• Molecular Formula: C70H96N18O16S2
• Molecular Weight: 1509.78 g/mol
• Exact Mass: 1508.67
• IUPAC Name: 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid
• SMILES: C[C@H](N)CC(=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(N)=O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C2CCCC2)NC1=O
• InChI: InChI=1S/C70H96N18O16S2/c1-38(71)31-57(92)88-30-10-18-54(88)68(103)83-49(33-40-19-21-43(89)22-20-40)65(100)86-53-37-106-105-36-52(60(73)95)85-63(98)48(24-26-58(93)94)81-66(101)51(34-42-35-78-45-16-8-7-15-44(42)45)82-62(97)47(23-25-55(72)90)79-56(91)27-29-76-61(96)46(17-9-28-77-70(74)75)80-64(99)50(32-39-11-3-2-4-12-39)84-69(104)59(87-67(53)102)41-13-5-6-14-41/h2-4,7-8,11-12,15-16,19-22,35,38,41,46-54,59,78,89H,5-6,9-10,13-14,17-18,23-34,36-37,71H2,1H3,(H2,72,90)(H2,73,95)(H,76,96)(H,79,91)(H,80,99)(H,81,101)(H,82,97)(H,83,103)(H,84,104)(H,85,98)(H,86,100)(H,87,102)(H,93,94)(H4,74,75,77)/t38-,46-,47-,48-,49-,50-,51-,52+,53-,54-,59-/m0/s1
• InChIKey: LWQDTSKUINCADE-KBUVTGTQSA-N
• XLogP: -2.25
• TPSA: 561.23 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	1509.78
LogP ≤ 5	-2.25
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,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid?

The IUPAC name of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid (CID 153361163) is 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid.

What is the SMILES notation for 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid?

The canonical SMILES for 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid is C[C@H](N)CC(=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(N)=O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C2CCCC2)NC1=O.

What is the InChIKey of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid?

The InChIKey is LWQDTSKUINCADE-KBUVTGTQSA-N. The full InChI is InChI=1S/C70H96N18O16S2/c1-38(71)31-57(92)88-30-10-18-54(88)68(103)83-49(33-40-19-21-43(89)22-20-40)65(100)86-53-37-106-105-36-52(60(73)95)85-63(98)48(24-26-58(93)94)81-66(101)51(34-42-35-78-45-16-8-7-15-44(42)45)82-62(97)47(23-25-55(72)90)79-56(91)27-29-76-61(96)46(17-9-28-77-70(74)75)80-64(99)50(32-39-11-3-2-4-12-39)84-69(104)59(87-67(53)102)41-13-5-6-14-41/h2-4,7-8,11-12,15-16,19-22,35,38,41,46-54,59,78,89H,5-6,9-10,13-14,17-18,23-34,36-37,71H2,1H3,(H2,72,90)(H2,73,95)(H,76,96)(H,79,91)(H,80,99)(H,81,101)(H,82,97)(H,83,103)(H,84,104)(H,85,98)(H,86,100)(H,87,102)(H,93,94)(H4,74,75,77)/t38-,46-,47-,48-,49-,50-,51-,52+,53-,54-,59-/m0/s1.

What are the key properties of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid?

3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid has a molecular weight of 1509.78 g/mol, XLogP of -2.25, 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,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3S)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-23-benzyl-4-carbamoyl-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-7-yl]propanoic acid is sourced from PubChem (CID 153361163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).