(2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide

C42H44N4O4 — CID 69092268

IUPAC(2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide
SMILESCCCC[C@H](C(N)=O)[C@@H](CC1CCCC1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(c2cccc(C(=O)c3ccccc3)c2)C1=O
InChIInChI=1S/C42H44N4O4/c1-2-3-23-33(39(43)48)35(26-28-15-10-11-16-28)41(49)45-40-42(50)46(32-22-14-21-31(27-32)38(47)30-19-8-5-9-20-30)36-25-13-12-24-34(36)37(44-40)29-17-6-4-7-18-29/h4-9,12-14,17-22,24-25,27-28,33,35,40H,2-3,10-11,15-16,23,26H2,1H3,(H2,43,48)(H,45,49)/t33-,35+,40?/m0/s1
InChIKeyNPCGWOMFCXJGAI-XAKINJLRSA-N
MW668.84 g/mol
LogP7.36
Rot. Bonds13

About (2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide

(2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide (PubChem CID 69092268) has the molecular formula C42H44N4O4 and a molecular weight of 668.84 g/mol. Its IUPAC name is (2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide
PubChem CID69092268
Molecular FormulaC42H44N4O4
Molecular Weight668.84 g/mol
Exact Mass668.34
IUPAC Name(2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide
SMILESCCCC[C@H](C(N)=O)[C@@H](CC1CCCC1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(c2cccc(C(=O)c3ccccc3)c2)C1=O
InChIInChI=1S/C42H44N4O4/c1-2-3-23-33(39(43)48)35(26-28-15-10-11-16-28)41(49)45-40-42(50)46(32-22-14-21-31(27-32)38(47)30-19-8-5-9-20-30)36-25-13-12-24-34(36)37(44-40)29-17-6-4-7-18-29/h4-9,12-14,17-22,24-25,27-28,33,35,40H,2-3,10-11,15-16,23,26H2,1H3,(H2,43,48)(H,45,49)/t33-,35+,40?/m0/s1
InChIKeyNPCGWOMFCXJGAI-XAKINJLRSA-N
XLogP7.36
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide?
The IUPAC name of (2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide (CID 69092268) is (2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide.
What is the SMILES notation for (2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide?
The canonical SMILES for (2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide is CCCC[C@H](C(N)=O)[C@@H](CC1CCCC1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(c2cccc(C(=O)c3ccccc3)c2)C1=O.
What is the InChIKey of (2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide?
The InChIKey is NPCGWOMFCXJGAI-XAKINJLRSA-N. The full InChI is InChI=1S/C42H44N4O4/c1-2-3-23-33(39(43)48)35(26-28-15-10-11-16-28)41(49)45-40-42(50)46(32-22-14-21-31(27-32)38(47)30-19-8-5-9-20-30)36-25-13-12-24-34(36)37(44-40)29-17-6-4-7-18-29/h4-9,12-14,17-22,24-25,27-28,33,35,40H,2-3,10-11,15-16,23,26H2,1H3,(H2,43,48)(H,45,49)/t33-,35+,40?/m0/s1.
What are the key properties of (2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide?
(2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide has a molecular weight of 668.84 g/mol, XLogP of 7.36, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide is sourced from PubChem (CID 69092268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).