N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide

C33H43N7O4S — CID 153388450

About N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide

N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide (PubChem CID 153388450) has the molecular formula C33H43N7O4S and a molecular weight of 633.82 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide
• PubChem CID: 153388450
• Molecular Formula: C33H43N7O4S
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.31
• IUPAC Name: N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2ccc(N3CCNCC3)nc2)C(C)(C)C)cc1
• InChI: InChI=1S/C33H43N7O4S/c1-20(22-6-8-23(9-7-22)28-21(2)36-19-45-28)37-31(43)26-16-25(41)18-40(26)32(44)29(33(3,4)5)38-30(42)24-10-11-27(35-17-24)39-14-12-34-13-15-39/h6-11,17,19-20,25-26,29,34,41H,12-16,18H2,1-5H3,(H,37,43)(H,38,42)/t20-,25+,26-,29+/m0/s1
• InChIKey: CNZNADQGMVOOLK-VFTYGKKMSA-N
• XLogP: 2.91
• TPSA: 139.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.82
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide (CID 153388450) is N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2ccc(N3CCNCC3)nc2)C(C)(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide?

The InChIKey is CNZNADQGMVOOLK-VFTYGKKMSA-N. The full InChI is InChI=1S/C33H43N7O4S/c1-20(22-6-8-23(9-7-22)28-21(2)36-19-45-28)37-31(43)26-16-25(41)18-40(26)32(44)29(33(3,4)5)38-30(42)24-10-11-27(35-17-24)39-14-12-34-13-15-39/h6-11,17,19-20,25-26,29,34,41H,12-16,18H2,1-5H3,(H,37,43)(H,38,42)/t20-,25+,26-,29+/m0/s1.

What are the key properties of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide?

N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide has a molecular weight of 633.82 g/mol, XLogP of 2.91, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-piperazin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 153388450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).