3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid

C32H39N5O8 — CID 70086951

About 3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid

3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid (PubChem CID 70086951) has the molecular formula C32H39N5O8 and a molecular weight of 621.69 g/mol. Its IUPAC name is 3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid
• PubChem CID: 70086951
• Molecular Formula: C32H39N5O8
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.28
• IUPAC Name: 3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid
• SMILES: COCCOCC(=O)CNC(CC(=O)O)c1ccc(NCC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)nc1
• InChI: InChI=1S/C32H39N5O8/c1-21-6-4-5-7-26(21)36-32(42)37-27-10-8-22(15-29(27)44-3)14-24(38)18-35-30-11-9-23(17-34-30)28(16-31(40)41)33-19-25(39)20-45-13-12-43-2/h4-11,15,17,28,33H,12-14,16,18-20H2,1-3H3,(H,34,35)(H,40,41)(H2,36,37,42)
• InChIKey: FCGUCJGKUNMXSG-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 177.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid?

The IUPAC name of 3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid (CID 70086951) is 3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid.

What is the SMILES notation for 3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid?

The canonical SMILES for 3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid is COCCOCC(=O)CNC(CC(=O)O)c1ccc(NCC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)nc1.

What is the InChIKey of 3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid?

The InChIKey is FCGUCJGKUNMXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O8/c1-21-6-4-5-7-26(21)36-32(42)37-27-10-8-22(15-29(27)44-3)14-24(38)18-35-30-11-9-23(17-34-30)28(16-31(40)41)33-19-25(39)20-45-13-12-43-2/h4-11,15,17,28,33H,12-14,16,18-20H2,1-3H3,(H,34,35)(H,40,41)(H2,36,37,42).

What are the key properties of 3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid?

3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid has a molecular weight of 621.69 g/mol, XLogP of 3.60, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-methoxyethoxy)-2-oxopropyl]amino]-3-[6-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 70086951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).