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

C41H42N4O4S — CID 12052646

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

3-[[(2S)-3-benzhydrylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 12052646) has the molecular formula C41H42N4O4S and a molecular weight of 686.88 g/mol. Its IUPAC name is 3-[[(2S)-3-benzhydrylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-3-benzhydrylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 12052646
• Molecular Formula: C41H42N4O4S
• Molecular Weight: 686.88 g/mol
• Exact Mass: 686.29
• IUPAC Name: 3-[[(2S)-3-benzhydrylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)[C@@H](CSC(c1ccccc1)c1ccccc1)NC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C41H42N4O4S/c46-38(21-11-13-27-43-37-20-10-12-26-42-37)44-36(29-50-40(33-16-6-2-7-17-33)34-18-8-3-9-19-34)41(49)45-35(28-39(47)48)32-24-22-31(23-25-32)30-14-4-1-5-15-30/h1-10,12,14-20,22-26,35-36,40H,11,13,21,27-29H2,(H,42,43)(H,44,46)(H,45,49)(H,47,48)/t35?,36-/m1/s1
• InChIKey: NEFSOHJSDPAWSQ-BEBVUIBBSA-N
• XLogP: 7.67
• TPSA: 120.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.88
LogP ≤ 5	7.67
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-benzhydrylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The IUPAC name of 3-[[(2S)-3-benzhydrylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 12052646) is 3-[[(2S)-3-benzhydrylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

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

The canonical SMILES for 3-[[(2S)-3-benzhydrylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid is O=C(O)CC(NC(=O)[C@@H](CSC(c1ccccc1)c1ccccc1)NC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is NEFSOHJSDPAWSQ-BEBVUIBBSA-N. The full InChI is InChI=1S/C41H42N4O4S/c46-38(21-11-13-27-43-37-20-10-12-26-42-37)44-36(29-50-40(33-16-6-2-7-17-33)34-18-8-3-9-19-34)41(49)45-35(28-39(47)48)32-24-22-31(23-25-32)30-14-4-1-5-15-30/h1-10,12,14-20,22-26,35-36,40H,11,13,21,27-29H2,(H,42,43)(H,44,46)(H,45,49)(H,47,48)/t35?,36-/m1/s1.

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

3-[[(2S)-3-benzhydrylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 686.88 g/mol, XLogP of 7.67, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-3-benzhydrylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 12052646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).