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

C30H40F3N5O4 — CID 140858245

IUPAC(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1N[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/C30H40F3N5O4/c1-29(2,3)21-22(36-20-15-18(30(31,32)33)16-35-26(20)42-6)23(19-13-10-14-34-25(19)37(4)5)38(24(21)28(40)41)27(39)17-11-8-7-9-12-17/h10,13-17,21-24,36H,7-9,11-12H2,1-6H3,(H,40,41)/t21-,22-,23-,24-/m0/s1
InChIKeyJHSFVNGMEFQERQ-ZJZGAYNASA-N
MW591.68 g/mol
LogP5.63
Rot. Bonds7

About (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]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]amino]pyrrolidine-2-carboxylic acid (PubChem CID 140858245) has the molecular formula C30H40F3N5O4 and a molecular weight of 591.68 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]amino]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]amino]pyrrolidine-2-carboxylic acid
PubChem CID140858245
Molecular FormulaC30H40F3N5O4
Molecular Weight591.68 g/mol
Exact Mass591.30
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1N[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/C30H40F3N5O4/c1-29(2,3)21-22(36-20-15-18(30(31,32)33)16-35-26(20)42-6)23(19-13-10-14-34-25(19)37(4)5)38(24(21)28(40)41)27(39)17-11-8-7-9-12-17/h10,13-17,21-24,36H,7-9,11-12H2,1-6H3,(H,40,41)/t21-,22-,23-,24-/m0/s1
InChIKeyJHSFVNGMEFQERQ-ZJZGAYNASA-N
XLogP5.63
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 55.63
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]amino]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-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]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]amino]pyrrolidine-2-carboxylic acid (CID 140858245) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]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]amino]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]amino]pyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)cc1N[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]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is JHSFVNGMEFQERQ-ZJZGAYNASA-N. The full InChI is InChI=1S/C30H40F3N5O4/c1-29(2,3)21-22(36-20-15-18(30(31,32)33)16-35-26(20)42-6)23(19-13-10-14-34-25(19)37(4)5)38(24(21)28(40)41)27(39)17-11-8-7-9-12-17/h10,13-17,21-24,36H,7-9,11-12H2,1-6H3,(H,40,41)/t21-,22-,23-,24-/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]amino]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]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 591.68 g/mol, XLogP of 5.63, 7 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]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).