N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide

C31H38N6O5S — CID 175892897

About N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide

N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide (PubChem CID 175892897) has the molecular formula C31H38N6O5S and a molecular weight of 606.75 g/mol. Its IUPAC name is N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide
• PubChem CID: 175892897
• Molecular Formula: C31H38N6O5S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.26
• IUPAC Name: N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CNC(=O)c2cccnc2)C(C)(C)C)cc1
• InChI: InChI=1S/C31H38N6O5S/c1-18(20-8-10-21(11-9-20)26-19(2)34-17-43-26)35-29(41)24-13-23(38)16-37(24)30(42)27(31(3,4)5)36-25(39)15-33-28(40)22-7-6-12-32-14-22/h6-12,14,17-18,23-24,27,38H,13,15-16H2,1-5H3,(H,33,40)(H,35,41)(H,36,39)/t18-,23+,24-,27+/m0/s1
• InChIKey: YXFORBNAHHZYLE-DUHBJAHNSA-N
• XLogP: 2.61
• TPSA: 153.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide?

The IUPAC name of N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide (CID 175892897) is N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide?

The canonical SMILES for N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CNC(=O)c2cccnc2)C(C)(C)C)cc1.

What is the InChIKey of N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide?

The InChIKey is YXFORBNAHHZYLE-DUHBJAHNSA-N. The full InChI is InChI=1S/C31H38N6O5S/c1-18(20-8-10-21(11-9-20)26-19(2)34-17-43-26)35-29(41)24-13-23(38)16-37(24)30(42)27(31(3,4)5)36-25(39)15-33-28(40)22-7-6-12-32-14-22/h6-12,14,17-18,23-24,27,38H,13,15-16H2,1-5H3,(H,33,40)(H,35,41)(H,36,39)/t18-,23+,24-,27+/m0/s1.

What are the key properties of N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide?

N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide has a molecular weight of 606.75 g/mol, XLogP of 2.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(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]amino]-2-oxoethyl]pyridine-3-carboxamide is sourced from PubChem (CID 175892897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).