(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid

C31H41F3N2O6 — CID 140859070

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(OC(F)(F)F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1ccccc1C(C)C
InChIInChI=1S/C31H41F3N2O6/c1-17(2)21-11-9-10-12-22(21)26-25(35-16-19-15-20(42-31(32,33)34)13-14-23(19)40-8)24(30(5,6)7)27(28(37)38)36(26)29(39)41-18(3)4/h9-15,17-18,24-27,35H,16H2,1-8H3,(H,37,38)/t24-,25-,26-,27-/m0/s1
InChIKeyYHLZHHNRSGVTJG-FWEHEUNISA-N
MW594.67 g/mol
LogP6.89
Rot. Bonds9

About (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 140859070) has the molecular formula C31H41F3N2O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID140859070
Molecular FormulaC31H41F3N2O6
Molecular Weight594.67 g/mol
Exact Mass594.29
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(OC(F)(F)F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1ccccc1C(C)C
InChIInChI=1S/C31H41F3N2O6/c1-17(2)21-11-9-10-12-22(21)26-25(35-16-19-15-20(42-31(32,33)34)13-14-23(19)40-8)24(30(5,6)7)27(28(37)38)36(26)29(39)41-18(3)4/h9-15,17-18,24-27,35H,16H2,1-8H3,(H,37,38)/t24-,25-,26-,27-/m0/s1
InChIKeyYHLZHHNRSGVTJG-FWEHEUNISA-N
XLogP6.89
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid (CID 140859070) is (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid is COc1ccc(OC(F)(F)F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)OC(C)C)[C@H]1c1ccccc1C(C)C.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YHLZHHNRSGVTJG-FWEHEUNISA-N. The full InChI is InChI=1S/C31H41F3N2O6/c1-17(2)21-11-9-10-12-22(21)26-25(35-16-19-15-20(42-31(32,33)34)13-14-23(19)40-8)24(30(5,6)7)27(28(37)38)36(26)29(39)41-18(3)4/h9-15,17-18,24-27,35H,16H2,1-8H3,(H,37,38)/t24-,25-,26-,27-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 594.67 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).