(2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide

C40H43N5O3 — CID 16738359

About (2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide

(2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide (PubChem CID 16738359) has the molecular formula C40H43N5O3 and a molecular weight of 641.82 g/mol. Its IUPAC name is (2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide
• PubChem CID: 16738359
• Molecular Formula: C40H43N5O3
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.34
• IUPAC Name: (2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide
• SMILES: NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O
• InChI: InChI=1S/C40H43N5O3/c41-23-13-12-22-37(39(47)42-26-28-14-4-1-5-15-28)45-27-36-33(31-20-10-11-21-34(31)43-36)24-35(40(45)48)44-38(46)25-32(29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-11,14-21,32,35,37,43H,12-13,22-27,41H2,(H,42,47)(H,44,46)/t35-,37+/m1/s1
• InChIKey: HBLIGSJPLIFUFI-BZFILIQBSA-N
• XLogP: 5.57
• TPSA: 120.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide?

The IUPAC name of (2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide (CID 16738359) is (2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide is NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O.

What is the InChIKey of (2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide?

The InChIKey is HBLIGSJPLIFUFI-BZFILIQBSA-N. The full InChI is InChI=1S/C40H43N5O3/c41-23-13-12-22-37(39(47)42-26-28-14-4-1-5-15-28)45-27-36-33(31-20-10-11-21-34(31)43-36)24-35(40(45)48)44-38(46)25-32(29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-11,14-21,32,35,37,43H,12-13,22-27,41H2,(H,42,47)(H,44,46)/t35-,37+/m1/s1.

What are the key properties of (2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide?

(2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide has a molecular weight of 641.82 g/mol, XLogP of 5.57, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide is sourced from PubChem (CID 16738359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).