[(3S,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate

C61H69N7O9 — CID 58338981

About [(3S,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate

[(3S,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate (PubChem CID 58338981) has the molecular formula C61H69N7O9 and a molecular weight of 1044.26 g/mol. Its IUPAC name is [(3S,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate.

Molecular Properties

• Compound Name: [(3S,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate
• PubChem CID: 58338981
• Molecular Formula: C61H69N7O9
• Molecular Weight: 1044.26 g/mol
• Exact Mass: 1043.52
• IUPAC Name: [(3S,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate
• SMILES: NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)CCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)CC1=O
• InChI: InChI=1S/C61H69N7O9/c62-29-13-12-23-51-54(69)34-44(31-41-25-27-47(28-26-41)76-39-42-17-6-2-7-18-42)58(72)66-52(32-40-15-4-1-5-16-40)61(75)68-38-48(77-56(71)24-14-30-63)36-53(68)60(74)67-57(43-19-8-3-9-20-43)55(70)35-45(59(73)65-51)33-46-37-64-50-22-11-10-21-49(46)50/h1-11,15-22,25-28,37,44-45,48,51-53,57,64H,12-14,23-24,29-36,38-39,62-63H2,(H,65,73)(H,66,72)(H,67,74)/t44-,45+,48-,51+,52+,53+,57+/m1/s1
• InChIKey: WQPQGUNCBTXRSC-VRTLZCCYSA-N
• XLogP: 6.15
• TPSA: 245.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1044.26
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	6
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,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate?

The IUPAC name of [(3S,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate (CID 58338981) is [(3S,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate.

What is the SMILES notation for [(3S,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate?

The canonical SMILES for [(3S,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate is NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)CCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)CC1=O.

What is the InChIKey of [(3S,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate?

The InChIKey is WQPQGUNCBTXRSC-VRTLZCCYSA-N. The full InChI is InChI=1S/C61H69N7O9/c62-29-13-12-23-51-54(69)34-44(31-41-25-27-47(28-26-41)76-39-42-17-6-2-7-18-42)58(72)66-52(32-40-15-4-1-5-16-40)61(75)68-38-48(77-56(71)24-14-30-63)36-53(68)60(74)67-57(43-19-8-3-9-20-43)55(70)35-45(59(73)65-51)33-46-37-64-50-22-11-10-21-49(46)50/h1-11,15-22,25-28,37,44-45,48,51-53,57,64H,12-14,23-24,29-36,38-39,62-63H2,(H,65,73)(H,66,72)(H,67,74)/t44-,45+,48-,51+,52+,53+,57+/m1/s1.

What are the key properties of [(3S,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate?

[(3S,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate has a molecular weight of 1044.26 g/mol, XLogP of 6.15, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R,9S,12S,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,10,16-tetrazabicyclo[16.3.0]henicosan-20-yl] 4-aminobutanoate is sourced from PubChem (CID 58338981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).