(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid

C31H42F3N5O4 — CID 140858111

IUPAC(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C31H42F3N5O4/c1-30(2,3)22-23(36-16-19-15-20(31(32,33)34)17-37-27(19)43-6)24(21-13-10-14-35-26(21)38(4)5)39(25(22)29(41)42)28(40)18-11-8-7-9-12-18/h10,13-15,17-18,22-25,36H,7-9,11-12,16H2,1-6H3,(H,41,42)/t22-,23-,24-,25-/m0/s1
InChIKeyOTKUWKLMPLFPQR-QORCZRPOSA-N
MW605.70 g/mol
LogP5.31
Rot. Bonds8

About (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid (PubChem CID 140858111) has the molecular formula C31H42F3N5O4 and a molecular weight of 605.70 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid
PubChem CID140858111
Molecular FormulaC31H42F3N5O4
Molecular Weight605.70 g/mol
Exact Mass605.32
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1cccnc1N(C)C
InChIInChI=1S/C31H42F3N5O4/c1-30(2,3)22-23(36-16-19-15-20(31(32,33)34)17-37-27(19)43-6)24(21-13-10-14-35-26(21)38(4)5)39(25(22)29(41)42)28(40)18-11-8-7-9-12-18/h10,13-15,17-18,22-25,36H,7-9,11-12,16H2,1-6H3,(H,41,42)/t22-,23-,24-,25-/m0/s1
InChIKeyOTKUWKLMPLFPQR-QORCZRPOSA-N
XLogP5.31
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]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,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid (CID 140858111) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1cccnc1N(C)C.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid?
The InChIKey is OTKUWKLMPLFPQR-QORCZRPOSA-N. The full InChI is InChI=1S/C31H42F3N5O4/c1-30(2,3)22-23(36-16-19-15-20(31(32,33)34)17-37-27(19)43-6)24(21-13-10-14-35-26(21)38(4)5)39(25(22)29(41)42)28(40)18-11-8-7-9-12-18/h10,13-15,17-18,22-25,36H,7-9,11-12,16H2,1-6H3,(H,41,42)/t22-,23-,24-,25-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 605.70 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).