2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C31H35N5O5 — CID 20616189

IUPAC2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CNC(C)(C)C(=O)c2ccc3c(c2)CN(C)C(=O)C(CC(=O)O)N3)cc1
InChIInChI=1S/C31H35N5O5/c1-19-7-5-6-8-24(19)35-30(41)33-23-12-9-20(10-13-23)17-32-31(2,3)28(39)21-11-14-25-22(15-21)18-36(4)29(40)26(34-25)16-27(37)38/h5-15,26,32,34H,16-18H2,1-4H3,(H,37,38)(H2,33,35,41)
InChIKeyRSXLFLIRXNDHEA-UHFFFAOYSA-N
MW557.65 g/mol
LogP4.62
Rot. Bonds9

About 2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 20616189) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID20616189
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CNC(C)(C)C(=O)c2ccc3c(c2)CN(C)C(=O)C(CC(=O)O)N3)cc1
InChIInChI=1S/C31H35N5O5/c1-19-7-5-6-8-24(19)35-30(41)33-23-12-9-20(10-13-23)17-32-31(2,3)28(39)21-11-14-25-22(15-21)18-36(4)29(40)26(34-25)16-27(37)38/h5-15,26,32,34H,16-18H2,1-4H3,(H,37,38)(H2,33,35,41)
InChIKeyRSXLFLIRXNDHEA-UHFFFAOYSA-N
XLogP4.62
TPSA139.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid with MolForge

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Related Compounds

2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 20871404
2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 23297768
2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 54144587
2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345314
3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid
CID 10479888
2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid
CID 20737923
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
2-(2-methoxy-2-oxoethyl)-3-oxo-4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
CID 54406449
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345306
3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid
CID 134852049
4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
CID 10165378

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 20616189) is 2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is Cc1ccccc1NC(=O)Nc1ccc(CNC(C)(C)C(=O)c2ccc3c(c2)CN(C)C(=O)C(CC(=O)O)N3)cc1.
What is the InChIKey of 2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is RSXLFLIRXNDHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-19-7-5-6-8-24(19)35-30(41)33-23-12-9-20(10-13-23)17-32-31(2,3)28(39)21-11-14-25-22(15-21)18-36(4)29(40)26(34-25)16-27(37)38/h5-15,26,32,34H,16-18H2,1-4H3,(H,37,38)(H2,33,35,41).
What are the key properties of 2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 557.65 g/mol, XLogP of 4.62, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 20616189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).