tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane

C49H85F6N3O6S — CID 143074388

About tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane

tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane (PubChem CID 143074388) has the molecular formula C49H85F6N3O6S and a molecular weight of 958.29 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane.

Molecular Properties

• Compound Name: tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane
• PubChem CID: 143074388
• Molecular Formula: C49H85F6N3O6S
• Molecular Weight: 958.29 g/mol
• Exact Mass: 957.61
• IUPAC Name: tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane
• SMILES: C=C(C)/C=C\C.CC.CC.CC.CC.CC(C)C.CC(C)C[C@H](NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CN(C(=O)OC(C)(C)C)CC1O.FC(F)F
• InChI: InChI=1S/C30H40F3N3O6S.C6H10.C4H10.4C2H6.CHF3/c1-18(2)15-23(27(38)35-24-16-36(17-25(24)37)28(39)42-29(3,4)5)34-26(30(31,32)33)21-9-7-19(8-10-21)20-11-13-22(14-12-20)43(6,40)41;1-4-5-6(2)3;1-4(2)3;4*1-2;2-1(3)4/h7-14,18,23-26,34,37H,15-17H2,1-6H3,(H,35,38);4-5H,2H2,1,3H3;4H,1-3H3;4*1-2H3;1H/b;5-4-;;;;;;/t23-,24?,25?,26?;;;;;;;/m0......./s1
• InChIKey: OENZKRSMXKBREO-BOHDKBSTSA-N
• XLogP: 13.55
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.29
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane?

The IUPAC name of tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane (CID 143074388) is tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane.

What is the SMILES notation for tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane?

The canonical SMILES for tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane is C=C(C)/C=C\C.CC.CC.CC.CC.CC(C)C.CC(C)C[C@H](NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CN(C(=O)OC(C)(C)C)CC1O.FC(F)F.

What is the InChIKey of tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane?

The InChIKey is OENZKRSMXKBREO-BOHDKBSTSA-N. The full InChI is InChI=1S/C30H40F3N3O6S.C6H10.C4H10.4C2H6.CHF3/c1-18(2)15-23(27(38)35-24-16-36(17-25(24)37)28(39)42-29(3,4)5)34-26(30(31,32)33)21-9-7-19(8-10-21)20-11-13-22(14-12-20)43(6,40)41;1-4-5-6(2)3;1-4(2)3;4*1-2;2-1(3)4/h7-14,18,23-26,34,37H,15-17H2,1-6H3,(H,35,38);4-5H,2H2,1,3H3;4H,1-3H3;4*1-2H3;1H/b;5-4-;;;;;;/t23-,24?,25?,26?;;;;;;;/m0......./s1.

What are the key properties of tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane?

tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane has a molecular weight of 958.29 g/mol, XLogP of 13.55, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane is sourced from PubChem (CID 143074388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).