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

C31H35N5O6 — CID 158048310

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

ethane;3-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 158048310) has the molecular formula C31H35N5O6 and a molecular weight of 573.65 g/mol. Its IUPAC name is ethane;3-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: ethane;3-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
• PubChem CID: 158048310
• Molecular Formula: C31H35N5O6
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.26
• IUPAC Name: ethane;3-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
• SMILES: CC.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)CC(=O)N3C)cc1
• InChI: InChI=1S/C29H29N5O6.C2H6/c1-18-5-3-4-6-23(18)32-29(40)31-20-9-7-19(8-10-20)15-25(35)30-21-11-12-24-22(16-21)28(39)34(14-13-27(37)38)17-26(36)33(24)2;1-2/h3-12,16H,13-15,17H2,1-2H3,(H,30,35)(H,37,38)(H2,31,32,40);1-2H3
• InChIKey: FJEHHAUFYNNQKA-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethane;3-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 158048310) is ethane;3-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

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

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

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

The InChIKey is FJEHHAUFYNNQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O6.C2H6/c1-18-5-3-4-6-23(18)32-29(40)31-20-9-7-19(8-10-20)15-25(35)30-21-11-12-24-22(16-21)28(39)34(14-13-27(37)38)17-26(36)33(24)2;1-2/h3-12,16H,13-15,17H2,1-2H3,(H,30,35)(H,37,38)(H2,31,32,40);1-2H3.

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

ethane;3-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 573.65 g/mol, XLogP of 4.74, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 158048310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).