3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid

C53H70N14O11S2 — CID 159170747

About 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid

3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid (PubChem CID 159170747) has the molecular formula C53H70N14O11S2 and a molecular weight of 1143.36 g/mol. Its IUPAC name is 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid
• PubChem CID: 159170747
• Molecular Formula: C53H70N14O11S2
• Molecular Weight: 1143.36 g/mol
• Exact Mass: 1142.48
• IUPAC Name: 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid
• SMILES: CC(=O)N[C@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C53H70N14O11S2/c1-30-11-10-22-67(30)52(78)43-29-80-79-28-42(60-31(2)68)51(77)63-38(18-19-45(70)71)48(74)66-41(25-34-14-8-20-56-34)50(76)64-39(23-32-12-4-3-5-13-32)49(75)62-37(17-9-21-57-53(54)55)47(73)65-40(46(72)59-27-44(69)61-43)24-33-26-58-36-16-7-6-15-35(33)36/h3-7,12-16,20,26,30,37-43,58H,8-11,17-19,21-25,27-29H2,1-2H3,(H,59,72)(H,60,68)(H,61,69)(H,62,75)(H,63,77)(H,64,76)(H,65,73)(H,66,74)(H,70,71)(H4,54,55,57)/t30-,37+,38+,39-,40+,41+,42+,43+/m1/s1
• InChIKey: GKVFRPMDUBFFCK-APRUKNBMSA-N
• XLogP: -0.44
• TPSA: 382.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.36
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

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-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid?

The IUPAC name of 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid (CID 159170747) is 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid.

What is the SMILES notation for 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid?

The canonical SMILES for 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid is CC(=O)N[C@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@H](CCC(=O)O)NC1=O.

What is the InChIKey of 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid?

The InChIKey is GKVFRPMDUBFFCK-APRUKNBMSA-N. The full InChI is InChI=1S/C53H70N14O11S2/c1-30-11-10-22-67(30)52(78)43-29-80-79-28-42(60-31(2)68)51(77)63-38(18-19-45(70)71)48(74)66-41(25-34-14-8-20-56-34)50(76)64-39(23-32-12-4-3-5-13-32)49(75)62-37(17-9-21-57-53(54)55)47(73)65-40(46(72)59-27-44(69)61-43)24-33-26-58-36-16-7-6-15-35(33)36/h3-7,12-16,20,26,30,37-43,58H,8-11,17-19,21-25,27-29H2,1-2H3,(H,59,72)(H,60,68)(H,61,69)(H,62,75)(H,63,77)(H,64,76)(H,65,73)(H,66,74)(H,70,71)(H4,54,55,57)/t30-,37+,38+,39-,40+,41+,42+,43+/m1/s1.

What are the key properties of 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid?

3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid has a molecular weight of 1143.36 g/mol, XLogP of -0.44, 15 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid is sourced from PubChem (CID 159170747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).