(4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide

C25H30N4O4S — CID 10277634

About (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide

(4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide (PubChem CID 10277634) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 10277634
• Molecular Formula: C25H30N4O4S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.20
• IUPAC Name: (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide
• SMILES: C=CCNC(=O)[C@@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccn2)CSC1(C)C
• InChI: InChI=1S/C25H30N4O4S/c1-4-13-27-23(32)21-25(2,3)34-16-29(21)24(33)20(30)19(15-17-10-6-5-7-11-17)28-22(31)18-12-8-9-14-26-18/h4-12,14,19-21,30H,1,13,15-16H2,2-3H3,(H,27,32)(H,28,31)/t19-,20-,21-/m0/s1
• InChIKey: MNIZNYYIWBEQBX-ACRUOGEOSA-N
• XLogP: 1.77
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide (CID 10277634) is (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide is C=CCNC(=O)[C@@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccn2)CSC1(C)C.

What is the InChIKey of (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide?

The InChIKey is MNIZNYYIWBEQBX-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-4-13-27-23(32)21-25(2,3)34-16-29(21)24(33)20(30)19(15-17-10-6-5-7-11-17)28-22(31)18-12-8-9-14-26-18/h4-12,14,19-21,30H,1,13,15-16H2,2-3H3,(H,27,32)(H,28,31)/t19-,20-,21-/m0/s1.

What are the key properties of (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide?

(4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 10277634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).