(2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid

C30H38F3N3O6 — CID 140857333

IUPAC(2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCC2)[C@H]1c1cccnc1OC(C)C
InChIInChI=1S/C30H38F3N3O6/c1-16(2)42-26-20(11-8-12-34-26)22-24(41-15-18-13-19(30(31,32)33)14-35-25(18)40-6)21(29(3,4)5)23(28(38)39)36(22)27(37)17-9-7-10-17/h8,11-14,16-17,21-24H,7,9-10,15H2,1-6H3,(H,38,39)/t21-,22+,23+,24+/m1/s1
InChIKeyNEBRXMPGYGMBRU-SBFWRKJZSA-N
MW593.64 g/mol
LogP5.68
Rot. Bonds9

About (2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid (PubChem CID 140857333) has the molecular formula C30H38F3N3O6 and a molecular weight of 593.64 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid
PubChem CID140857333
Molecular FormulaC30H38F3N3O6
Molecular Weight593.64 g/mol
Exact Mass593.27
IUPAC Name(2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCC2)[C@H]1c1cccnc1OC(C)C
InChIInChI=1S/C30H38F3N3O6/c1-16(2)42-26-20(11-8-12-34-26)22-24(41-15-18-13-19(30(31,32)33)14-35-25(18)40-6)21(29(3,4)5)23(28(38)39)36(22)27(37)17-9-7-10-17/h8,11-14,16-17,21-24H,7,9-10,15H2,1-6H3,(H,38,39)/t21-,22+,23+,24+/m1/s1
InChIKeyNEBRXMPGYGMBRU-SBFWRKJZSA-N
XLogP5.68
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid (CID 140857333) is (2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCC2)[C@H]1c1cccnc1OC(C)C.
What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NEBRXMPGYGMBRU-SBFWRKJZSA-N. The full InChI is InChI=1S/C30H38F3N3O6/c1-16(2)42-26-20(11-8-12-34-26)22-24(41-15-18-13-19(30(31,32)33)14-35-25(18)40-6)21(29(3,4)5)23(28(38)39)36(22)27(37)17-9-7-10-17/h8,11-14,16-17,21-24H,7,9-10,15H2,1-6H3,(H,38,39)/t21-,22+,23+,24+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid?
(2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid has a molecular weight of 593.64 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-3-tert-butyl-1-(cyclobutanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).