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

C39H41N5O3 — CID 25187683

IUPAC(2S)-6-amino-N-benzyl-2-[(4R)-4-[(2,2-diphenylacetyl)amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide
SMILESNCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C39H41N5O3/c40-23-13-12-22-35(37(45)41-25-27-14-4-1-5-15-27)44-26-34-31(30-20-10-11-21-32(30)42-34)24-33(39(44)47)43-38(46)36(28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-11,14-21,33,35-36,42H,12-13,22-26,40H2,(H,41,45)(H,43,46)/t33-,35+/m1/s1
InChIKeyJAVIQCFYXIAUDS-OQBISYOISA-N
MW627.79 g/mol
LogP5.18
Rot. Bonds12

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

(2S)-6-amino-N-benzyl-2-[(4R)-4-[(2,2-diphenylacetyl)amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide (PubChem CID 25187683) has the molecular formula C39H41N5O3 and a molecular weight of 627.79 g/mol. Its IUPAC name is (2S)-6-amino-N-benzyl-2-[(4R)-4-[(2,2-diphenylacetyl)amino]-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-[(2,2-diphenylacetyl)amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide
PubChem CID25187683
Molecular FormulaC39H41N5O3
Molecular Weight627.79 g/mol
Exact Mass627.32
IUPAC Name(2S)-6-amino-N-benzyl-2-[(4R)-4-[(2,2-diphenylacetyl)amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide
SMILESNCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C39H41N5O3/c40-23-13-12-22-35(37(45)41-25-27-14-4-1-5-15-27)44-26-34-31(30-20-10-11-21-32(30)42-34)24-33(39(44)47)43-38(46)36(28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-11,14-21,33,35-36,42H,12-13,22-26,40H2,(H,41,45)(H,43,46)/t33-,35+/m1/s1
InChIKeyJAVIQCFYXIAUDS-OQBISYOISA-N
XLogP5.18
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-benzyl-2-[(4R)-4-[(2,2-diphenylacetyl)amino]-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-[(2,2-diphenylacetyl)amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide (CID 25187683) is (2S)-6-amino-N-benzyl-2-[(4R)-4-[(2,2-diphenylacetyl)amino]-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-[(2,2-diphenylacetyl)amino]-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-[(2,2-diphenylacetyl)amino]-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)C(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of (2S)-6-amino-N-benzyl-2-[(4R)-4-[(2,2-diphenylacetyl)amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide?
The InChIKey is JAVIQCFYXIAUDS-OQBISYOISA-N. The full InChI is InChI=1S/C39H41N5O3/c40-23-13-12-22-35(37(45)41-25-27-14-4-1-5-15-27)44-26-34-31(30-20-10-11-21-32(30)42-34)24-33(39(44)47)43-38(46)36(28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-11,14-21,33,35-36,42H,12-13,22-26,40H2,(H,41,45)(H,43,46)/t33-,35+/m1/s1.
What are the key properties of (2S)-6-amino-N-benzyl-2-[(4R)-4-[(2,2-diphenylacetyl)amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide?
(2S)-6-amino-N-benzyl-2-[(4R)-4-[(2,2-diphenylacetyl)amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide has a molecular weight of 627.79 g/mol, XLogP of 5.18, 12 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-[(2,2-diphenylacetyl)amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide is sourced from PubChem (CID 25187683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).