2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid

C31H30N4O5 — CID 67082244

IUPAC2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIInChI=1S/C31H30N4O5/c36-26(21-10-4-5-11-21)19-35-25-16-7-6-15-24(25)28(22-12-2-1-3-13-22)33-29(30(35)39)34-31(40)32-23-14-8-9-20(17-23)18-27(37)38/h1-3,6-9,12-17,21,29H,4-5,10-11,18-19H2,(H,37,38)(H2,32,34,40)/t29-/m0/s1
InChIKeyCFDJDXYKOGMCFD-LJAQVGFWSA-N
MW538.60 g/mol
LogP4.40
Rot. Bonds8

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

2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid (PubChem CID 67082244) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid
PubChem CID67082244
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIInChI=1S/C31H30N4O5/c36-26(21-10-4-5-11-21)19-35-25-16-7-6-15-24(25)28(22-12-2-1-3-13-22)33-29(30(35)39)34-31(40)32-23-14-8-9-20(17-23)18-27(37)38/h1-3,6-9,12-17,21,29H,4-5,10-11,18-19H2,(H,37,38)(H2,32,34,40)/t29-/m0/s1
InChIKeyCFDJDXYKOGMCFD-LJAQVGFWSA-N
XLogP4.40
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide
CID 54102917
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
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
3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 67082321
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 2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid (CID 67082244) is 2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid is O=C(O)Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1.
What is the InChIKey of 2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid?
The InChIKey is CFDJDXYKOGMCFD-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30N4O5/c36-26(21-10-4-5-11-21)19-35-25-16-7-6-15-24(25)28(22-12-2-1-3-13-22)33-29(30(35)39)34-31(40)32-23-14-8-9-20(17-23)18-27(37)38/h1-3,6-9,12-17,21,29H,4-5,10-11,18-19H2,(H,37,38)(H2,32,34,40)/t29-/m0/s1.
What are the key properties of 2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid?
2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid has a molecular weight of 538.60 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R)-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 67082244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).