N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide

C26H35N3O4S2 — CID 157104709

About N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide

N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide (PubChem CID 157104709) has the molecular formula C26H35N3O4S2 and a molecular weight of 517.72 g/mol. Its IUPAC name is N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide
• PubChem CID: 157104709
• Molecular Formula: C26H35N3O4S2
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.21
• IUPAC Name: N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide
• SMILES: Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CS)NC(=O)CCC(C)C)cc1
• InChI: InChI=1S/C26H35N3O4S2/c1-16(2)4-11-24(32)28-21(14-34)26(33)29-13-20(30)12-22(29)23(31)10-7-18-5-8-19(9-6-18)25-17(3)27-15-35-25/h5-6,8-9,15-16,20-22,30,34H,4,7,10-14H2,1-3H3,(H,28,32)/t20-,21+,22+/m1/s1
• InChIKey: FCAPZCIMHVSRQT-FSSWDIPSSA-N
• XLogP: 3.43
• TPSA: 99.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide?

The IUPAC name of N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide (CID 157104709) is N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide.

What is the SMILES notation for N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide?

The canonical SMILES for N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CS)NC(=O)CCC(C)C)cc1.

What is the InChIKey of N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide?

The InChIKey is FCAPZCIMHVSRQT-FSSWDIPSSA-N. The full InChI is InChI=1S/C26H35N3O4S2/c1-16(2)4-11-24(32)28-21(14-34)26(33)29-13-20(30)12-22(29)23(31)10-7-18-5-8-19(9-6-18)25-17(3)27-15-35-25/h5-6,8-9,15-16,20-22,30,34H,4,7,10-14H2,1-3H3,(H,28,32)/t20-,21+,22+/m1/s1.

What are the key properties of N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide?

N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide has a molecular weight of 517.72 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 157104709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).