(3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

C42H51N7O6 — CID 86739976

About (3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

(3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone (PubChem CID 86739976) has the molecular formula C42H51N7O6 and a molecular weight of 749.91 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
• PubChem CID: 86739976
• Molecular Formula: C42H51N7O6
• Molecular Weight: 749.91 g/mol
• Exact Mass: 749.39
• IUPAC Name: (3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
• SMILES: C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C42H51N7O6/c1-27(55-26-29-15-6-3-7-16-29)37-42(54)49-22-12-20-36(49)41(53)47-34(23-28-13-4-2-5-14-28)39(51)46-35(24-30-25-44-32-18-9-8-17-31(30)32)40(52)45-33(38(50)48-37)19-10-11-21-43/h2-9,13-18,25,27,33-37,44H,10-12,19-24,26,43H2,1H3,(H,45,52)(H,46,51)(H,47,53)(H,48,50)/t27-,33+,34+,35-,36+,37+/m1/s1
• InChIKey: RMEXNRRSPRUBFJ-CMTVLKSVSA-N
• XLogP: 2.63
• TPSA: 187.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.91
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?

The IUPAC name of (3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone (CID 86739976) is (3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone is C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?

The InChIKey is RMEXNRRSPRUBFJ-CMTVLKSVSA-N. The full InChI is InChI=1S/C42H51N7O6/c1-27(55-26-29-15-6-3-7-16-29)37-42(54)49-22-12-20-36(49)41(53)47-34(23-28-13-4-2-5-14-28)39(51)46-35(24-30-25-44-32-18-9-8-17-31(30)32)40(52)45-33(38(50)48-37)19-10-11-21-43/h2-9,13-18,25,27,33-37,44H,10-12,19-24,26,43H2,1H3,(H,45,52)(H,46,51)(H,47,53)(H,48,50)/t27-,33+,34+,35-,36+,37+/m1/s1.

What are the key properties of (3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?

(3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone has a molecular weight of 749.91 g/mol, XLogP of 2.63, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 86739976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).