benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate

C29H28N4O4 — CID 10323557

IUPACbenzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESO=C(NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N2CCCC2)C1=O)OCc1ccccc1
InChIInChI=1S/C29H28N4O4/c34-25(32-17-9-10-18-32)19-33-24-16-8-7-15-23(24)26(22-13-5-2-6-14-22)30-27(28(33)35)31-29(36)37-20-21-11-3-1-4-12-21/h1-8,11-16,27H,9-10,17-20H2,(H,31,36)
InChIKeyQMDOAUAVHLQKJG-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.75
Rot. Bonds6

About benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate

benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 10323557) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
PubChem CID10323557
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Namebenzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESO=C(NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N2CCCC2)C1=O)OCc1ccccc1
InChIInChI=1S/C29H28N4O4/c34-25(32-17-9-10-18-32)19-33-24-16-8-7-15-23(24)26(22-13-5-2-6-14-22)30-27(28(33)35)31-29(36)37-20-21-11-3-1-4-12-21/h1-8,11-16,27H,9-10,17-20H2,(H,31,36)
InChIKeyQMDOAUAVHLQKJG-UHFFFAOYSA-N
XLogP3.75
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 57396194
2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 19081355
benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 22354571
benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
CID 70124586
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
1-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethylsulfonylamino)phenyl]urea
CID 67881705
1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 67881714
benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10009204
2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid
CID 67082244
benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate
CID 14208220
ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate
CID 70126744

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate (CID 10323557) is benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate is O=C(NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N2CCCC2)C1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is QMDOAUAVHLQKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c34-25(32-17-9-10-18-32)19-33-24-16-8-7-15-23(24)26(22-13-5-2-6-14-22)30-27(28(33)35)31-29(36)37-20-21-11-3-1-4-12-21/h1-8,11-16,27H,9-10,17-20H2,(H,31,36).
What are the key properties of benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 496.57 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 10323557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).