(2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide

C32H34N4O3 — CID 22984243

IUPAC(2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide
SMILESC[C@H](NC(=O)CC1CCCC1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C32H34N4O3/c1-22(33-28(37)20-23-12-8-9-13-23)31(38)35-30-32(39)36(21-24-14-4-2-5-15-24)27-19-11-10-18-26(27)29(34-30)25-16-6-3-7-17-25/h2-7,10-11,14-19,22-23,30H,8-9,12-13,20-21H2,1H3,(H,33,37)(H,35,38)/t22-,30?/m0/s1
InChIKeyQKQGBUNUPJNTKR-VUUJKMBOSA-N
MW522.65 g/mol
LogP4.60
Rot. Bonds8

About (2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide

(2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide (PubChem CID 22984243) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide
PubChem CID22984243
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name(2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide
SMILESC[C@H](NC(=O)CC1CCCC1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C32H34N4O3/c1-22(33-28(37)20-23-12-8-9-13-23)31(38)35-30-32(39)36(21-24-14-4-2-5-15-24)27-19-11-10-18-26(27)29(34-30)25-16-6-3-7-17-25/h2-7,10-11,14-19,22-23,30H,8-9,12-13,20-21H2,1H3,(H,33,37)(H,35,38)/t22-,30?/m0/s1
InChIKeyQKQGBUNUPJNTKR-VUUJKMBOSA-N
XLogP4.60
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide?
The IUPAC name of (2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide (CID 22984243) is (2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide is C[C@H](NC(=O)CC1CCCC1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of (2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide?
The InChIKey is QKQGBUNUPJNTKR-VUUJKMBOSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-22(33-28(37)20-23-12-8-9-13-23)31(38)35-30-32(39)36(21-24-14-4-2-5-15-24)27-19-11-10-18-26(27)29(34-30)25-16-6-3-7-17-25/h2-7,10-11,14-19,22-23,30H,8-9,12-13,20-21H2,1H3,(H,33,37)(H,35,38)/t22-,30?/m0/s1.
What are the key properties of (2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide?
(2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide has a molecular weight of 522.65 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide is sourced from PubChem (CID 22984243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).