methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate

C32H31N3O6 — CID 86590718

About methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate

methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate (PubChem CID 86590718) has the molecular formula C32H31N3O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
• PubChem CID: 86590718
• Molecular Formula: C32H31N3O6
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.22
• IUPAC Name: methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H31N3O6/c1-39-31(37)29(35-32(38)41-22-24-7-3-2-4-8-24)21-23-10-16-27(17-11-23)40-20-19-34-30(36)26-14-12-25(13-15-26)28-9-5-6-18-33-28/h2-18,29H,19-22H2,1H3,(H,34,36)(H,35,38)/t29-/m0/s1
• InChIKey: QQHQGRZUKYQSNJ-LJAQVGFWSA-N
• XLogP: 4.57
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
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 methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate (CID 86590718) is methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1)NC(=O)OCc1ccccc1.

What is the InChIKey of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?

The InChIKey is QQHQGRZUKYQSNJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H31N3O6/c1-39-31(37)29(35-32(38)41-22-24-7-3-2-4-8-24)21-23-10-16-27(17-11-23)40-20-19-34-30(36)26-14-12-25(13-15-26)28-9-5-6-18-33-28/h2-18,29H,19-22H2,1H3,(H,34,36)(H,35,38)/t29-/m0/s1.

What are the key properties of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?

methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 553.62 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 86590718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).