3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid

C34H48N6O7 — CID 54383873

About 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid

3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid (PubChem CID 54383873) has the molecular formula C34H48N6O7 and a molecular weight of 652.79 g/mol. Its IUPAC name is 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid
• PubChem CID: 54383873
• Molecular Formula: C34H48N6O7
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.36
• IUPAC Name: 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid
• SMILES: COc1cc(CC(=O)NCC(C)(C)CNC(=O)N(CCCN2CCCC2=O)C(C)CC(=O)O)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C34H48N6O7/c1-23-10-6-7-11-26(23)37-32(45)38-27-14-13-25(19-28(27)47-5)20-29(41)35-21-34(3,4)22-36-33(46)40(24(2)18-31(43)44)17-9-16-39-15-8-12-30(39)42/h6-7,10-11,13-14,19,24H,8-9,12,15-18,20-22H2,1-5H3,(H,35,41)(H,36,46)(H,43,44)(H2,37,38,45)
• InChIKey: VBWARMUYRGAMJD-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 169.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid?

The IUPAC name of 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid (CID 54383873) is 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid.

What is the SMILES notation for 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid?

The canonical SMILES for 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid is COc1cc(CC(=O)NCC(C)(C)CNC(=O)N(CCCN2CCCC2=O)C(C)CC(=O)O)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid?

The InChIKey is VBWARMUYRGAMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O7/c1-23-10-6-7-11-26(23)37-32(45)38-27-14-13-25(19-28(27)47-5)20-29(41)35-21-34(3,4)22-36-33(46)40(24(2)18-31(43)44)17-9-16-39-15-8-12-30(39)42/h6-7,10-11,13-14,19,24H,8-9,12,15-18,20-22H2,1-5H3,(H,35,41)(H,36,46)(H,43,44)(H2,37,38,45).

What are the key properties of 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid?

3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid has a molecular weight of 652.79 g/mol, XLogP of 4.22, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid is sourced from PubChem (CID 54383873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).