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

C28H29N5O5 — CID 20871404

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

2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 20871404) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
• PubChem CID: 20871404
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)c2ccc3c(c2)CN(C)C(=O)C(CC(=O)O)N3)cc1
• InChI: InChI=1S/C28H29N5O5/c1-17-5-3-4-6-22(17)32-28(38)30-21-10-7-18(8-11-21)15-29-26(36)19-9-12-23-20(13-19)16-33(2)27(37)24(31-23)14-25(34)35/h3-13,24,31H,14-16H2,1-2H3,(H,29,36)(H,34,35)(H2,30,32,38)
• InChIKey: SXKMBOVHAYSKGN-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 139.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The IUPAC name of 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) is 2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

What is the SMILES notation for 2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The canonical SMILES for 2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)c2ccc3c(c2)CN(C)C(=O)C(CC(=O)O)N3)cc1.

What is the InChIKey of 2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

The InChIKey is SXKMBOVHAYSKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-17-5-3-4-6-22(17)32-28(38)30-21-10-7-18(8-11-21)15-29-26(36)19-9-12-23-20(13-19)16-33(2)27(37)24(31-23)14-25(34)35/h3-13,24,31H,14-16H2,1-2H3,(H,29,36)(H,34,35)(H2,30,32,38).

What are the key properties of 2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?

2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 515.57 g/mol, XLogP of 3.80, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 20871404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).