(2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide

C51H70F3N13O8 — CID 163386579

About (2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163386579) has the molecular formula C51H70F3N13O8 and a molecular weight of 1050.20 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 163386579
• Molecular Formula: C51H70F3N13O8
• Molecular Weight: 1050.20 g/mol
• Exact Mass: 1049.54
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cn1cnnc1[C@H]1C[C@H](CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3C(C)(C)[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC(CCO)c3ccc(C(F)(F)F)cc3)n3cc(C4CC4)nn3)nn2)C(C)(C)C)[C@H](O)C1
• InChI: InChI=1S/C51H70F3N13O8/c1-49(2,3)42(47(74)64-22-33(69)17-39(64)46(73)56-21-31-15-30(16-41(31)71)44-60-57-26-63(44)6)66-25-38(59-62-66)35-19-36(35)50(4,5)43(67-24-37(58-61-67)28-7-8-28)48(75)65-23-34(70)18-40(65)45(72)55-20-29(13-14-68)27-9-11-32(12-10-27)51(52,53)54/h9-12,24-26,28-31,33-36,39-43,68-71H,7-8,13-23H2,1-6H3,(H,55,72)(H,56,73)/t29?,30-,31+,33+,34+,35?,36?,39-,40-,41+,42+,43+/m0/s1
• InChIKey: XTQDYXLVSLEGHK-CDBCDAHBSA-N
• XLogP: 2.73
• TPSA: 271.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.20
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide (CID 163386579) is (2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide is Cn1cnnc1[C@H]1C[C@H](CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3C(C)(C)[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCC(CCO)c3ccc(C(F)(F)F)cc3)n3cc(C4CC4)nn3)nn2)C(C)(C)C)[C@H](O)C1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is XTQDYXLVSLEGHK-CDBCDAHBSA-N. The full InChI is InChI=1S/C51H70F3N13O8/c1-49(2,3)42(47(74)64-22-33(69)17-39(64)46(73)56-21-31-15-30(16-41(31)71)44-60-57-26-63(44)6)66-25-38(59-62-66)35-19-36(35)50(4,5)43(67-24-37(58-61-67)28-7-8-28)48(75)65-23-34(70)18-40(65)45(72)55-20-29(13-14-68)27-9-11-32(12-10-27)51(52,53)54/h9-12,24-26,28-31,33-36,39-43,68-71H,7-8,13-23H2,1-6H3,(H,55,72)(H,56,73)/t29?,30-,31+,33+,34+,35?,36?,39-,40-,41+,42+,43+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1050.20 g/mol, XLogP of 2.73, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[2-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4-[(2S,4R)-4-hydroxy-2-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]cyclopropyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163386579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).