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

C34H41N5O6 — CID 162222365

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

ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 162222365) has the molecular formula C34H41N5O6 and a molecular weight of 615.73 g/mol. Its IUPAC name is ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
• PubChem CID: 162222365
• Molecular Formula: C34H41N5O6
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.31
• IUPAC Name: ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1-(2-methylpropyl)-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)N3CC(C)C)cc1
• InChI: InChI=1S/C32H35N5O6.C2H6/c1-20(2)18-37-27-13-12-24(17-25(27)31(42)36(19-29(37)39)15-14-30(40)41)33-28(38)16-22-8-10-23(11-9-22)34-32(43)35-26-7-5-4-6-21(26)3;1-2/h4-13,17,20H,14-16,18-19H2,1-3H3,(H,33,38)(H,40,41)(H2,34,35,43);1-2H3
• InChIKey: ZUHIHNLGZLKVRE-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 162222365) is ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

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

The canonical SMILES for ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1-(2-methylpropyl)-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)N3CC(C)C)cc1.

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

The InChIKey is ZUHIHNLGZLKVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O6.C2H6/c1-20(2)18-37-27-13-12-24(17-25(27)31(42)36(19-29(37)39)15-14-30(40)41)33-28(38)16-22-8-10-23(11-9-22)34-32(43)35-26-7-5-4-6-21(26)3;1-2/h4-13,17,20H,14-16,18-19H2,1-3H3,(H,33,38)(H,40,41)(H2,34,35,43);1-2H3.

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

ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 615.73 g/mol, XLogP of 5.77, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 162222365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).