2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid

C29H32N6O6 — CID 22398155

About 2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid

2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid (PubChem CID 22398155) has the molecular formula C29H32N6O6 and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid
• PubChem CID: 22398155
• Molecular Formula: C29H32N6O6
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.24
• IUPAC Name: 2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid
• SMILES: COc1cc(CC(=O)N2CCCC2c2cccc(CC(NC=O)C(=O)O)n2)ccc1NC(=O)Nc1ncccc1C
• InChI: InChI=1S/C29H32N6O6/c1-18-6-4-12-30-27(18)34-29(40)33-22-11-10-19(14-25(22)41-2)15-26(37)35-13-5-9-24(35)21-8-3-7-20(32-21)16-23(28(38)39)31-17-36/h3-4,6-8,10-12,14,17,23-24H,5,9,13,15-16H2,1-2H3,(H,31,36)(H,38,39)(H2,30,33,34,40)
• InChIKey: OZWZWNLSIKXEJX-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 162.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid?

The IUPAC name of 2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid (CID 22398155) is 2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid.

What is the SMILES notation for 2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid?

The canonical SMILES for 2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid is COc1cc(CC(=O)N2CCCC2c2cccc(CC(NC=O)C(=O)O)n2)ccc1NC(=O)Nc1ncccc1C.

What is the InChIKey of 2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid?

The InChIKey is OZWZWNLSIKXEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O6/c1-18-6-4-12-30-27(18)34-29(40)33-22-11-10-19(14-25(22)41-2)15-26(37)35-13-5-9-24(35)21-8-3-7-20(32-21)16-23(28(38)39)31-17-36/h3-4,6-8,10-12,14,17,23-24H,5,9,13,15-16H2,1-2H3,(H,31,36)(H,38,39)(H2,30,33,34,40).

What are the key properties of 2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid?

2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid has a molecular weight of 560.61 g/mol, XLogP of 3.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 22398155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).