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

C35H41N5O7 — CID 158881075

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

ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-1-(oxolan-2-ylmethyl)-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 158881075) has the molecular formula C35H41N5O7 and a molecular weight of 643.74 g/mol. Its IUPAC name is ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-1-(oxolan-2-ylmethyl)-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-1-(oxolan-2-ylmethyl)-3H-1,4-benzodiazepin-4-yl]propanoic acid
• PubChem CID: 158881075
• Molecular Formula: C35H41N5O7
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.30
• IUPAC Name: ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-1-(oxolan-2-ylmethyl)-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)N3CC2CCCO2)cc1
• InChI: InChI=1S/C33H35N5O7.C2H6/c1-21-5-2-3-7-27(21)36-33(44)35-23-10-8-22(9-11-23)17-29(39)34-24-12-13-28-26(18-24)32(43)37(15-14-31(41)42)20-30(40)38(28)19-25-6-4-16-45-25;1-2/h2-3,5,7-13,18,25H,4,6,14-17,19-20H2,1H3,(H,34,39)(H,41,42)(H2,35,36,44);1-2H3
• InChIKey: JDAMDUITUKPDPN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-1-(oxolan-2-ylmethyl)-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 158881075) is ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-1-(oxolan-2-ylmethyl)-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]-2,5-dioxo-1-(oxolan-2-ylmethyl)-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The canonical SMILES for ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-1-(oxolan-2-ylmethyl)-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)N3CC2CCCO2)cc1.

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

The InChIKey is JDAMDUITUKPDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O7.C2H6/c1-21-5-2-3-7-27(21)36-33(44)35-23-10-8-22(9-11-23)17-29(39)34-24-12-13-28-26(18-24)32(43)37(15-14-31(41)42)20-30(40)38(28)19-25-6-4-16-45-25;1-2/h2-3,5,7-13,18,25H,4,6,14-17,19-20H2,1H3,(H,34,39)(H,41,42)(H2,35,36,44);1-2H3.

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

ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-1-(oxolan-2-ylmethyl)-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 643.74 g/mol, XLogP of 5.29, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-1-(oxolan-2-ylmethyl)-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 158881075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).