(2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H44N2O4 — CID 118563111

IUPAC(2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)NC(=O)N(CC2CCC(C)CC2)CC3)cc1
InChIInChI=1S/C32H44N2O4/c1-19-8-12-23(13-9-19)18-34-17-16-25-21(3)26(24-14-10-20(2)11-15-24)27(22(4)28(25)33-31(34)37)29(30(35)36)38-32(5,6)7/h10-11,14-15,19,23,29H,8-9,12-13,16-18H2,1-7H3,(H,33,37)(H,35,36)/t19?,23?,29-/m0/s1
InChIKeyMTFSTBLVHVVUFH-CUKOGARUSA-N
MW520.71 g/mol
LogP7.44
Rot. Bonds6

About (2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563111) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is (2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563111
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name(2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)NC(=O)N(CC2CCC(C)CC2)CC3)cc1
InChIInChI=1S/C32H44N2O4/c1-19-8-12-23(13-9-19)18-34-17-16-25-21(3)26(24-14-10-20(2)11-15-24)27(22(4)28(25)33-31(34)37)29(30(35)36)38-32(5,6)7/h10-11,14-15,19,23,29H,8-9,12-13,16-18H2,1-7H3,(H,33,37)(H,35,36)/t19?,23?,29-/m0/s1
InChIKeyMTFSTBLVHVVUFH-CUKOGARUSA-N
XLogP7.44
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563111) is (2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)NC(=O)N(CC2CCC(C)CC2)CC3)cc1.
What is the InChIKey of (2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MTFSTBLVHVVUFH-CUKOGARUSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-19-8-12-23(13-9-19)18-34-17-16-25-21(3)26(24-14-10-20(2)11-15-24)27(22(4)28(25)33-31(34)37)29(30(35)36)38-32(5,6)7/h10-11,14-15,19,23,29H,8-9,12-13,16-18H2,1-7H3,(H,33,37)(H,35,36)/t19?,23?,29-/m0/s1.
What are the key properties of (2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 520.71 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6,9-dimethyl-3-[(4-methylcyclohexyl)methyl]-7-(4-methylphenyl)-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).