3-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid

C30H36N4O4S — CID 10280769

About 3-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 10280769) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is 3-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 10280769
• Molecular Formula: C30H36N4O4S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.25
• IUPAC Name: 3-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
• SMILES: CSCC[C@@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C30H36N4O4S/c1-39-20-17-25(33-28(35)12-6-8-19-32-27-11-5-7-18-31-27)30(38)34-26(21-29(36)37)24-15-13-23(14-16-24)22-9-3-2-4-10-22/h2-5,7,9-11,13-16,18,25-26H,6,8,12,17,19-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37)/t25-,26?/m1/s1
• InChIKey: CKXRJHLIUKWLAV-DCWQJPKNSA-N
• XLogP: 4.90
• TPSA: 120.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	4.90
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-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The IUPAC name of 3-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 10280769) is 3-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

What is the SMILES notation for 3-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

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

What is the InChIKey of 3-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The InChIKey is CKXRJHLIUKWLAV-DCWQJPKNSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-39-20-17-25(33-28(35)12-6-8-19-32-27-11-5-7-18-31-27)30(38)34-26(21-29(36)37)24-15-13-23(14-16-24)22-9-3-2-4-10-22/h2-5,7,9-11,13-16,18,25-26H,6,8,12,17,19-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37)/t25-,26?/m1/s1.

What are the key properties of 3-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid?

3-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 548.71 g/mol, XLogP of 4.90, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-4-methylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10280769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).