3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid

C28H30Cl2N4O6 — CID 10175289

About 3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid

3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid (PubChem CID 10175289) has the molecular formula C28H30Cl2N4O6 and a molecular weight of 589.48 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid
• PubChem CID: 10175289
• Molecular Formula: C28H30Cl2N4O6
• Molecular Weight: 589.48 g/mol
• Exact Mass: 588.15
• IUPAC Name: 3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)C(COCc1ccccc1)NC(=O)OCCCNc1ccccn1)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C28H30Cl2N4O6/c29-21-13-20(14-22(30)15-21)23(16-26(35)36)33-27(37)24(18-39-17-19-7-2-1-3-8-19)34-28(38)40-12-6-11-32-25-9-4-5-10-31-25/h1-5,7-10,13-15,23-24H,6,11-12,16-18H2,(H,31,32)(H,33,37)(H,34,38)(H,35,36)
• InChIKey: LRCPJZMEYIOFPZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 138.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid?

The IUPAC name of 3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid (CID 10175289) is 3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid is O=C(O)CC(NC(=O)C(COCc1ccccc1)NC(=O)OCCCNc1ccccn1)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid?

The InChIKey is LRCPJZMEYIOFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O6/c29-21-13-20(14-22(30)15-21)23(16-26(35)36)33-27(37)24(18-39-17-19-7-2-1-3-8-19)34-28(38)40-12-6-11-32-25-9-4-5-10-31-25/h1-5,7-10,13-15,23-24H,6,11-12,16-18H2,(H,31,32)(H,33,37)(H,34,38)(H,35,36).

What are the key properties of 3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid?

3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid has a molecular weight of 589.48 g/mol, XLogP of 4.83, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichlorophenyl)-3-[[3-phenylmethoxy-2-[3-(pyridin-2-ylamino)propoxycarbonylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 10175289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).