N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide

C30H42N4O4S — CID 157441477

About N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide

N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 157441477) has the molecular formula C30H42N4O4S and a molecular weight of 554.76 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 157441477
• Molecular Formula: C30H42N4O4S
• Molecular Weight: 554.76 g/mol
• Exact Mass: 554.29
• IUPAC Name: N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCN(C)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C30H42N4O4S/c1-19-26(39-18-31-19)21-9-6-20(7-10-21)8-11-25(36)24-16-23(35)17-34(24)29(38)27(30(2,3)4)32-28(37)22-12-14-33(5)15-13-22/h6-7,9-10,18,22-24,27,35H,8,11-17H2,1-5H3,(H,32,37)/t23-,24+,27-/m1/s1
• InChIKey: OFQDUSYHOIEKLR-ONBPZOJHSA-N
• XLogP: 3.45
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide (CID 157441477) is N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CCN(C)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide?

The InChIKey is OFQDUSYHOIEKLR-ONBPZOJHSA-N. The full InChI is InChI=1S/C30H42N4O4S/c1-19-26(39-18-31-19)21-9-6-20(7-10-21)8-11-25(36)24-16-23(35)17-34(24)29(38)27(30(2,3)4)32-28(37)22-12-14-33(5)15-13-22/h6-7,9-10,18,22-24,27,35H,8,11-17H2,1-5H3,(H,32,37)/t23-,24+,27-/m1/s1.

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

N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 554.76 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 157441477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).