3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid

C32H26N4O5 — CID 10602649

IUPAC3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILESCc1ccccc1C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H26N4O5/c1-20-10-5-6-15-24(20)27(37)19-36-26-17-8-7-16-25(26)28(21-11-3-2-4-12-21)34-29(30(36)38)35-32(41)33-23-14-9-13-22(18-23)31(39)40/h2-18,29H,19H2,1H3,(H,39,40)(H2,33,35,41)
InChIKeyBHVBHKATJBQOMI-UHFFFAOYSA-N
MW546.58 g/mol
LogP4.91
Rot. Bonds7

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

3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid (PubChem CID 10602649) has the molecular formula C32H26N4O5 and a molecular weight of 546.58 g/mol. Its IUPAC name is 3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
PubChem CID10602649
Molecular FormulaC32H26N4O5
Molecular Weight546.58 g/mol
Exact Mass546.19
IUPAC Name3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILESCc1ccccc1C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C32H26N4O5/c1-20-10-5-6-15-24(20)27(37)19-36-26-17-8-7-16-25(26)28(21-11-3-2-4-12-21)34-29(30(36)38)35-32(41)33-23-14-9-13-22(18-23)31(39)40/h2-18,29H,19H2,1H3,(H,39,40)(H2,33,35,41)
InChIKeyBHVBHKATJBQOMI-UHFFFAOYSA-N
XLogP4.91
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 98154926
3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 67082321
1-(4-bromo-3-methylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 98154994
3-[[(3R)-1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 67082340
1-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-phenoxyphenyl)urea
CID 98154954
1-(2-chloro-6-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176589
1-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylsulfanylphenyl)urea
CID 75176489
1-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;1-(3-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 159991804
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-(2-methyl-3-nitrophenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176595
1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea
CID 98155019
1-[(3R)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15637171

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid (CID 10602649) is 3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid is Cc1ccccc1C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The InChIKey is BHVBHKATJBQOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O5/c1-20-10-5-6-15-24(20)27(37)19-36-26-17-8-7-16-25(26)28(21-11-3-2-4-12-21)34-29(30(36)38)35-32(41)33-23-14-9-13-22(18-23)31(39)40/h2-18,29H,19H2,1H3,(H,39,40)(H2,33,35,41).
What are the key properties of 3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid has a molecular weight of 546.58 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 10602649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).