5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid

C31H33N5O6 — CID 20616436

About 5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid

5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid (PubChem CID 20616436) has the molecular formula C31H33N5O6 and a molecular weight of 571.63 g/mol. Its IUPAC name is 5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid
• PubChem CID: 20616436
• Molecular Formula: C31H33N5O6
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.24
• IUPAC Name: 5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(CCCCC(=O)O)CC(=O)N3C)cc1
• InChI: InChI=1S/C31H33N5O6/c1-20-7-3-4-8-25(20)34-31(42)33-22-12-10-21(11-13-22)17-27(37)32-23-14-15-26-24(18-23)30(41)36(19-28(38)35(26)2)16-6-5-9-29(39)40/h3-4,7-8,10-15,18H,5-6,9,16-17,19H2,1-2H3,(H,32,37)(H,39,40)(H2,33,34,42)
• InChIKey: LKNJWUSGTHWNQE-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid?

The IUPAC name of 5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid (CID 20616436) is 5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid.

What is the SMILES notation for 5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid?

The canonical SMILES for 5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(CCCCC(=O)O)CC(=O)N3C)cc1.

What is the InChIKey of 5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid?

The InChIKey is LKNJWUSGTHWNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O6/c1-20-7-3-4-8-25(20)34-31(42)33-22-12-10-21(11-13-22)17-27(37)32-23-14-15-26-24(18-23)30(41)36(19-28(38)35(26)2)16-6-5-9-29(39)40/h3-4,7-8,10-15,18H,5-6,9,16-17,19H2,1-2H3,(H,32,37)(H,39,40)(H2,33,34,42).

What are the key properties of 5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid?

5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid has a molecular weight of 571.63 g/mol, XLogP of 4.49, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]pentanoic acid is sourced from PubChem (CID 20616436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).