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

C32H31N5O10 — CID 20616160

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

2-[1-(2-carboxyethyl)-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanedioic acid (PubChem CID 20616160) has the molecular formula C32H31N5O10 and a molecular weight of 645.63 g/mol. Its IUPAC name is 2-[1-(2-carboxyethyl)-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[1-(2-carboxyethyl)-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanedioic acid
• PubChem CID: 20616160
• Molecular Formula: C32H31N5O10
• Molecular Weight: 645.63 g/mol
• Exact Mass: 645.21
• IUPAC Name: 2-[1-(2-carboxyethyl)-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanedioic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(C(CC(=O)O)C(=O)O)CC(=O)N3CCC(=O)O)cc1
• InChI: InChI=1S/C32H31N5O10/c1-18-4-2-3-5-23(18)35-32(47)34-20-8-6-19(7-9-20)14-26(38)33-21-10-11-24-22(15-21)30(44)37(25(31(45)46)16-29(42)43)17-27(39)36(24)13-12-28(40)41/h2-11,15,25H,12-14,16-17H2,1H3,(H,33,38)(H,40,41)(H,42,43)(H,45,46)(H2,34,35,47)
• InChIKey: OCUGFKLJAGNUIT-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 222.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.63
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[1-(2-carboxyethyl)-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanedioic acid (CID 20616160) is 2-[1-(2-carboxyethyl)-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanedioic acid.

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

The canonical SMILES for 2-[1-(2-carboxyethyl)-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanedioic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(C(CC(=O)O)C(=O)O)CC(=O)N3CCC(=O)O)cc1.

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

The InChIKey is OCUGFKLJAGNUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O10/c1-18-4-2-3-5-23(18)35-32(47)34-20-8-6-19(7-9-20)14-26(38)33-21-10-11-24-22(15-21)30(44)37(25(31(45)46)16-29(42)43)17-27(39)36(24)13-12-28(40)41/h2-11,15,25H,12-14,16-17H2,1H3,(H,33,38)(H,40,41)(H,42,43)(H,45,46)(H2,34,35,47).

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

2-[1-(2-carboxyethyl)-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanedioic acid has a molecular weight of 645.63 g/mol, XLogP of 3.01, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-carboxyethyl)-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanedioic acid is sourced from PubChem (CID 20616160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).