N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide

C30H29N5O4 — CID 54102917

IUPACN-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide
SMILESO=CNc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIInChI=1S/C30H29N5O4/c36-19-31-22-13-8-14-23(17-22)32-30(39)34-28-29(38)35(18-26(37)20-9-4-5-10-20)25-16-7-6-15-24(25)27(33-28)21-11-2-1-3-12-21/h1-3,6-8,11-17,19-20,28H,4-5,9-10,18H2,(H,31,36)(H2,32,34,39)
InChIKeyNBTPBXRVDJHTCX-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.35
Rot. Bonds8

About N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide

N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide (PubChem CID 54102917) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide.

Molecular Properties

Compound NameN-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide
PubChem CID54102917
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC NameN-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide
SMILESO=CNc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIInChI=1S/C30H29N5O4/c36-19-31-22-13-8-14-23(17-22)32-30(39)34-28-29(38)35(18-26(37)20-9-4-5-10-20)25-16-7-6-15-24(25)27(33-28)21-11-2-1-3-12-21/h1-3,6-8,11-17,19-20,28H,4-5,9-10,18H2,(H,31,36)(H2,32,34,39)
InChIKeyNBTPBXRVDJHTCX-UHFFFAOYSA-N
XLogP4.35
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid
CID 67082244
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-[1-[2-[(2R)-1-acetylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 54402783
1-[1-(3-cyclopentyl-3-oxopropyl)-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67837914
3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 67082321
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
2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide
CID 10075297
1-[(3R)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15637171
3-[[(3R)-1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 67082340
3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 10602649
1-(3-methylphenyl)-3-[(3R)-1-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 54459023
1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea
CID 98155019

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide?
The IUPAC name of N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide (CID 54102917) is N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide.
What is the SMILES notation for N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide?
The canonical SMILES for N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide is O=CNc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1.
What is the InChIKey of N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide?
The InChIKey is NBTPBXRVDJHTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c36-19-31-22-13-8-14-23(17-22)32-30(39)34-28-29(38)35(18-26(37)20-9-4-5-10-20)25-16-7-6-15-24(25)27(33-28)21-11-2-1-3-12-21/h1-3,6-8,11-17,19-20,28H,4-5,9-10,18H2,(H,31,36)(H2,32,34,39).
What are the key properties of N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide?
N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide has a molecular weight of 523.59 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide is sourced from PubChem (CID 54102917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).