3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid

C35H38N4O5 — CID 12052654

About 3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 12052654) has the molecular formula C35H38N4O5 and a molecular weight of 594.71 g/mol. Its IUPAC name is 3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 12052654
• Molecular Formula: C35H38N4O5
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.28
• IUPAC Name: 3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)[C@H](COCc1ccccc1)NC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C35H38N4O5/c40-33(16-8-10-22-37-32-15-7-9-21-36-32)38-31(25-44-24-26-11-3-1-4-12-26)35(43)39-30(23-34(41)42)29-19-17-28(18-20-29)27-13-5-2-6-14-27/h1-7,9,11-15,17-21,30-31H,8,10,16,22-25H2,(H,36,37)(H,38,40)(H,39,43)(H,41,42)/t30?,31-/m0/s1
• InChIKey: JWHMHICZNXMROC-FLDQDSGZSA-N
• XLogP: 5.36
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The IUPAC name of 3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 12052654) is 3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

What is the SMILES notation for 3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The canonical SMILES for 3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid is O=C(O)CC(NC(=O)[C@H](COCc1ccccc1)NC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The InChIKey is JWHMHICZNXMROC-FLDQDSGZSA-N. The full InChI is InChI=1S/C35H38N4O5/c40-33(16-8-10-22-37-32-15-7-9-21-36-32)38-31(25-44-24-26-11-3-1-4-12-26)35(43)39-30(23-34(41)42)29-19-17-28(18-20-29)27-13-5-2-6-14-27/h1-7,9,11-15,17-21,30-31H,8,10,16,22-25H2,(H,36,37)(H,38,40)(H,39,43)(H,41,42)/t30?,31-/m0/s1.

What are the key properties of 3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 594.71 g/mol, XLogP of 5.36, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 12052654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).