3-[(2S,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

C47H58N6O10 — CID 158314532

About 3-[(2S,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

3-[(2S,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 158314532) has the molecular formula C47H58N6O10 and a molecular weight of 867.01 g/mol. Its IUPAC name is 3-[(2S,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: 3-[(2S,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: 158314532
• Molecular Formula: C47H58N6O10
• Molecular Weight: 867.01 g/mol
• Exact Mass: 866.42
• IUPAC Name: 3-[(2S,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(Cc2ccccc2)NC1=O
• InChI: InChI=1S/C47H58N6O10/c1-28(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/h3-7,10-11,13-18,27-28,31-32,37-39,43,49,54-55H,8-9,12,19-26,48H2,1-2H3,(H,50,61)(H,51,62)(H,52,60)(H,58,59)/t28-,31-,32-,37-,38?,39+,43+/m1/s1
• InChIKey: UBCVPWNXKYYXTH-WXLMQOFISA-N
• XLogP: 2.72
• TPSA: 261.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.01
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,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 3-[(2S,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 158314532) is 3-[(2S,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 3-[(2S,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 3-[(2S,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(Cc2ccccc2)NC1=O.

What is the InChIKey of 3-[(2S,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 UBCVPWNXKYYXTH-WXLMQOFISA-N. The full InChI is InChI=1S/C47H58N6O10/c1-28(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/h3-7,10-11,13-18,27-28,31-32,37-39,43,49,54-55H,8-9,12,19-26,48H2,1-2H3,(H,50,61)(H,51,62)(H,52,60)(H,58,59)/t28-,31-,32-,37-,38?,39+,43+/m1/s1.

What are the key properties of 3-[(2S,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?

3-[(2S,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 867.01 g/mol, XLogP of 2.72, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,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 158314532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).