[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate

C62H74N10O9 — CID 10876898

About [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate

[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate (PubChem CID 10876898) has the molecular formula C62H74N10O9 and a molecular weight of 1103.33 g/mol. Its IUPAC name is [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate.

Molecular Properties

• Compound Name: [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate
• PubChem CID: 10876898
• Molecular Formula: C62H74N10O9
• Molecular Weight: 1103.33 g/mol
• Exact Mass: 1102.56
• IUPAC Name: [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate
• SMILES: NCCCCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1
• InChI: InChI=1S/C62H74N10O9/c63-30-14-4-16-32-65-62(79)81-47-37-55-60(77)70-52(33-41-17-5-1-6-18-41)57(74)69-53(36-45-38-66-49-24-12-11-23-48(45)49)59(76)67-50(25-13-15-31-64)56(73)68-51(34-43-26-28-46(29-27-43)80-40-44-21-9-3-10-22-44)58(75)71-54(61(78)72(55)39-47)35-42-19-7-2-8-20-42/h1-3,5-12,17-24,26-29,38,47,50-55,66H,4,13-16,25,30-37,39-40,63-64H2,(H,65,79)(H,67,76)(H,68,73)(H,69,74)(H,70,77)(H,71,75)/t47-,50+,51+,52+,53-,54+,55+/m1/s1
• InChIKey: QXFDANJFZYVJAG-DBVBMXGDSA-N
• XLogP: 4.41
• TPSA: 281.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.33
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate?

The IUPAC name of [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate (CID 10876898) is [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate.

What is the SMILES notation for [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate?

The canonical SMILES for [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate is NCCCCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1.

What is the InChIKey of [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate?

The InChIKey is QXFDANJFZYVJAG-DBVBMXGDSA-N. The full InChI is InChI=1S/C62H74N10O9/c63-30-14-4-16-32-65-62(79)81-47-37-55-60(77)70-52(33-41-17-5-1-6-18-41)57(74)69-53(36-45-38-66-49-24-12-11-23-48(45)49)59(76)67-50(25-13-15-31-64)56(73)68-51(34-43-26-28-46(29-27-43)80-40-44-21-9-3-10-22-44)58(75)71-54(61(78)72(55)39-47)35-42-19-7-2-8-20-42/h1-3,5-12,17-24,26-29,38,47,50-55,66H,4,13-16,25,30-37,39-40,63-64H2,(H,65,79)(H,67,76)(H,68,73)(H,69,74)(H,70,77)(H,71,75)/t47-,50+,51+,52+,53-,54+,55+/m1/s1.

What are the key properties of [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate?

[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate has a molecular weight of 1103.33 g/mol, XLogP of 4.41, 21 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(5-aminopentyl)carbamate is sourced from PubChem (CID 10876898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).