2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide

C41H61F3N4O6S — CID 58391086

About 2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide

2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 58391086) has the molecular formula C41H61F3N4O6S and a molecular weight of 795.02 g/mol. Its IUPAC name is 2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 58391086
• Molecular Formula: C41H61F3N4O6S
• Molecular Weight: 795.02 g/mol
• Exact Mass: 794.43
• IUPAC Name: 2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(CCOC)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C[C@H](C)C(C)=O)cs1)C(C)C
• InChI: InChI=1S/C41H61F3N4O6S/c1-9-26(4)32(22-36(50)34-12-10-11-17-47(34)7)40(53)48(18-19-54-8)35(25(2)3)23-37(51)39-46-33(24-55-39)38(52)45-31(20-27(5)28(6)49)21-29-13-15-30(16-14-29)41(42,43)44/h13-16,24-27,31-32,34-35,37,51H,9-12,17-23H2,1-8H3,(H,45,52)/t26-,27-,31+,32-,34+,35+,37+/m0/s1
• InChIKey: QYMMRNNQYIQIER-RTNGLWFHSA-N
• XLogP: 7.15
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.02
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide (CID 58391086) is 2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide is CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(CCOC)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C[C@H](C)C(C)=O)cs1)C(C)C.

What is the InChIKey of 2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is QYMMRNNQYIQIER-RTNGLWFHSA-N. The full InChI is InChI=1S/C41H61F3N4O6S/c1-9-26(4)32(22-36(50)34-12-10-11-17-47(34)7)40(53)48(18-19-54-8)35(25(2)3)23-37(51)39-46-33(24-55-39)38(52)45-31(20-27(5)28(6)49)21-29-13-15-30(16-14-29)41(42,43)44/h13-16,24-27,31-32,34-35,37,51H,9-12,17-23H2,1-8H3,(H,45,52)/t26-,27-,31+,32-,34+,35+,37+/m0/s1.

What are the key properties of 2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide?

2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 795.02 g/mol, XLogP of 7.15, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-1-hydroxy-3-[2-methoxyethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-N-[(2R,4S)-4-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]hexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58391086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).