N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid

C98H125N13O19S — CID 158314529

About N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid

N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid (PubChem CID 158314529) has the molecular formula C98H125N13O19S and a molecular weight of 1821.22 g/mol. Its IUPAC name is N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid.

Molecular Properties

• Compound Name: N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid
• PubChem CID: 158314529
• Molecular Formula: C98H125N13O19S
• Molecular Weight: 1821.22 g/mol
• Exact Mass: 1819.89
• IUPAC Name: N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O.C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@H](CCCCNC(=O)CCS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C51H67N7O9S.C47H58N6O10/c1-32(59)47-50(66)56-42(27-33-12-4-3-5-13-33)51(67)58(2)43(17-9-11-24-53-46(63)22-25-68)45(62)30-36(26-34-18-20-38(60)21-19-34)49(65)55-41(28-37-31-54-40-16-7-6-15-39(37)40)44(61)29-35(48(64)57-47)14-8-10-23-52;1-28(54)43-46(62)51-38(23-29-10-4-3-5-11-29)47(63)53(2)39(19-20-42(58)59)41(57)26-32(22-30-15-17-34(55)18-16-30)45(61)50-37(24-33-27-49-36-14-7-6-13-35(33)36)40(56)25-31(44(60)52-43)12-8-9-21-48/h3-7,12-13,15-16,18-21,31-32,35-36,41-43,47,54,59-60,68H,8-11,14,17,22-30,52H2,1-2H3,(H,53,63)(H,55,65)(H,56,66)(H,57,64);3-7,10-11,13-18,27-28,31-32,37-39,43,49,54-55H,8-9,12,19-26,48H2,1-2H3,(H,50,61)(H,51,62)(H,52,60)(H,58,59)/t32-,35-,36-,41-,42+,43+,47+;28-,31-,32-,37-,38+,39+,43+/m11/s1
• InChIKey: GOCDYXODPVYAJX-FMDRMOPSSA-N
• XLogP: 6.19
• TPSA: 514.44 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1821.22
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid?

The IUPAC name of N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid (CID 158314529) is N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid.

What is the SMILES notation for N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid?

The canonical SMILES for N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O.C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@H](CCCCNC(=O)CCS)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid?

The InChIKey is GOCDYXODPVYAJX-FMDRMOPSSA-N. The full InChI is InChI=1S/C51H67N7O9S.C47H58N6O10/c1-32(59)47-50(66)56-42(27-33-12-4-3-5-13-33)51(67)58(2)43(17-9-11-24-53-46(63)22-25-68)45(62)30-36(26-34-18-20-38(60)21-19-34)49(65)55-41(28-37-31-54-40-16-7-6-15-39(37)40)44(61)29-35(48(64)57-47)14-8-10-23-52;1-28(54)43-46(62)51-38(23-29-10-4-3-5-11-29)47(63)53(2)39(19-20-42(58)59)41(57)26-32(22-30-15-17-34(55)18-16-30)45(61)50-37(24-33-27-49-36-14-7-6-13-35(33)36)40(56)25-31(44(60)52-43)12-8-9-21-48/h3-7,12-13,15-16,18-21,31-32,35-36,41-43,47,54,59-60,68H,8-11,14,17,22-30,52H2,1-2H3,(H,53,63)(H,55,65)(H,56,66)(H,57,64);3-7,10-11,13-18,27-28,31-32,37-39,43,49,54-55H,8-9,12,19-26,48H2,1-2H3,(H,50,61)(H,51,62)(H,52,60)(H,58,59)/t32-,35-,36-,41-,42+,43+,47+;28-,31-,32-,37-,38+,39+,43+/m11/s1.

What are the key properties of N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid?

N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid has a molecular weight of 1821.22 g/mol, XLogP of 6.19, 32 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]butyl]-3-sulfanylpropanamide;3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoic acid is sourced from PubChem (CID 158314529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).