5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid

C34H38N4O6 — CID 21201951

IUPAC5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid
SMILESCc1ccc2c(c1)N(CC(=O)c1ccccc1C)C(=O)C(NC(=O)Nc1ccc(C)c(C(=O)O)c1)CN2C(=O)CC(C)(C)C
InChIInChI=1S/C34H38N4O6/c1-20-11-14-27-28(15-20)38(19-29(39)24-10-8-7-9-21(24)2)31(41)26(18-37(27)30(40)17-34(4,5)6)36-33(44)35-23-13-12-22(3)25(16-23)32(42)43/h7-16,26H,17-19H2,1-6H3,(H,42,43)(H2,35,36,44)
InChIKeyFLLVLOIGEIHLSR-UHFFFAOYSA-N
MW598.70 g/mol
LogP5.50
Rot. Bonds7

About 5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid

5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid (PubChem CID 21201951) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is 5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid
PubChem CID21201951
Molecular FormulaC34H38N4O6
Molecular Weight598.70 g/mol
Exact Mass598.28
IUPAC Name5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid
SMILESCc1ccc2c(c1)N(CC(=O)c1ccccc1C)C(=O)C(NC(=O)Nc1ccc(C)c(C(=O)O)c1)CN2C(=O)CC(C)(C)C
InChIInChI=1S/C34H38N4O6/c1-20-11-14-27-28(15-20)38(19-29(39)24-10-8-7-9-21(24)2)31(41)26(18-37(27)30(40)17-34(4,5)6)36-33(44)35-23-13-12-22(3)25(16-23)32(42)43/h7-16,26H,17-19H2,1-6H3,(H,42,43)(H2,35,36,44)
InChIKeyFLLVLOIGEIHLSR-UHFFFAOYSA-N
XLogP5.50
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid?
The IUPAC name of 5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid (CID 21201951) is 5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid?
The canonical SMILES for 5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid is Cc1ccc2c(c1)N(CC(=O)c1ccccc1C)C(=O)C(NC(=O)Nc1ccc(C)c(C(=O)O)c1)CN2C(=O)CC(C)(C)C.
What is the InChIKey of 5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid?
The InChIKey is FLLVLOIGEIHLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O6/c1-20-11-14-27-28(15-20)38(19-29(39)24-10-8-7-9-21(24)2)31(41)26(18-37(27)30(40)17-34(4,5)6)36-33(44)35-23-13-12-22(3)25(16-23)32(42)43/h7-16,26H,17-19H2,1-6H3,(H,42,43)(H2,35,36,44).
What are the key properties of 5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid?
5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid has a molecular weight of 598.70 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3,3-dimethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoic acid is sourced from PubChem (CID 21201951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).