3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid

C28H35N5O8 — CID 70104234

About 3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid

3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid (PubChem CID 70104234) has the molecular formula C28H35N5O8 and a molecular weight of 569.62 g/mol. Its IUPAC name is 3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid
• PubChem CID: 70104234
• Molecular Formula: C28H35N5O8
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.25
• IUPAC Name: 3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid
• SMILES: COc1cc(CC(=O)C(NC(=O)NC(CC(=O)O)CC(=O)O)C2CCNC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H35N5O8/c1-16-5-3-4-6-20(16)31-28(40)32-21-8-7-17(12-23(21)41-2)11-22(34)26(18-9-10-29-15-18)33-27(39)30-19(13-24(35)36)14-25(37)38/h3-8,12,18-19,26,29H,9-11,13-15H2,1-2H3,(H,35,36)(H,37,38)(H2,30,33,39)(H2,31,32,40)
• InChIKey: AAFNVAYHXJIFSK-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 195.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid (CID 70104234) is 3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid is COc1cc(CC(=O)C(NC(=O)NC(CC(=O)O)CC(=O)O)C2CCNC2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid?

The InChIKey is AAFNVAYHXJIFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O8/c1-16-5-3-4-6-20(16)31-28(40)32-21-8-7-17(12-23(21)41-2)11-22(34)26(18-9-10-29-15-18)33-27(39)30-19(13-24(35)36)14-25(37)38/h3-8,12,18-19,26,29H,9-11,13-15H2,1-2H3,(H,35,36)(H,37,38)(H2,30,33,39)(H2,31,32,40).

What are the key properties of 3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid?

3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid has a molecular weight of 569.62 g/mol, XLogP of 2.35, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyrrolidin-3-ylpropyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 70104234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).