2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid

C26H28N6O6 — CID 127050163

About 2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid

2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid (PubChem CID 127050163) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid
• PubChem CID: 127050163
• Molecular Formula: C26H28N6O6
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.21
• IUPAC Name: 2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid
• SMILES: N#C[C@H](CCOCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H28N6O6/c27-14-21(11-12-37-18-22-15-32(31-30-22)16-24(33)34)28-25(35)23(13-19-7-3-1-4-8-19)29-26(36)38-17-20-9-5-2-6-10-20/h1-10,15,21,23H,11-13,16-18H2,(H,28,35)(H,29,36)(H,33,34)/t21-,23-/m0/s1
• InChIKey: SKDIRTOSPCYJBA-GMAHTHKFSA-N
• XLogP: 1.82
• TPSA: 168.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid?

The IUPAC name of 2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid (CID 127050163) is 2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid is N#C[C@H](CCOCc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of 2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid?

The InChIKey is SKDIRTOSPCYJBA-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H28N6O6/c27-14-21(11-12-37-18-22-15-32(31-30-22)16-24(33)34)28-25(35)23(13-19-7-3-1-4-8-19)29-26(36)38-17-20-9-5-2-6-10-20/h1-10,15,21,23H,11-13,16-18H2,(H,28,35)(H,29,36)(H,33,34)/t21-,23-/m0/s1.

What are the key properties of 2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid?

2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid has a molecular weight of 520.55 g/mol, XLogP of 1.82, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 127050163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).