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

C31H40F3N3O5 — CID 140857984

IUPAC(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxy-3-pyridinyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(F)(F)F)ccc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1cccnc1OC
InChIInChI=1S/C31H40F3N3O5/c1-30(2,3)23-24(36-17-19-13-14-20(31(32,33)34)16-22(19)41-4)25(21-12-9-15-35-27(21)42-5)37(26(23)29(39)40)28(38)18-10-7-6-8-11-18/h9,12-16,18,23-26,36H,6-8,10-11,17H2,1-5H3,(H,39,40)/t23-,24-,25-,26-/m0/s1
InChIKeyMAGVIYZUYLCAOG-CQJMVLFOSA-N
MW591.67 g/mol
LogP5.86
Rot. Bonds8

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

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxy-3-pyridinyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid (PubChem CID 140857984) has the molecular formula C31H40F3N3O5 and a molecular weight of 591.67 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxy-3-pyridinyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxy-3-pyridinyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid
PubChem CID140857984
Molecular FormulaC31H40F3N3O5
Molecular Weight591.67 g/mol
Exact Mass591.29
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxy-3-pyridinyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(F)(F)F)ccc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1cccnc1OC
InChIInChI=1S/C31H40F3N3O5/c1-30(2,3)23-24(36-17-19-13-14-20(31(32,33)34)16-22(19)41-4)25(21-12-9-15-35-27(21)42-5)37(26(23)29(39)40)28(38)18-10-7-6-8-11-18/h9,12-16,18,23-26,36H,6-8,10-11,17H2,1-5H3,(H,39,40)/t23-,24-,25-,26-/m0/s1
InChIKeyMAGVIYZUYLCAOG-CQJMVLFOSA-N
XLogP5.86
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl N-[(1S)-1-[[(1S,2S,4R)-4-[(2-fluorophenyl)methyl]-2-hydroxy-5-[[(1S,2R,6R)-2-hydroxy-6-methyl-cyclohexyl]amino]-1-[[4-(6-methoxy-3-pyridyl)phenyl]methyl]-5-oxo-pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 53240446
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid
CID 10003581
(2S)-2-[(1-acetyl-4-pyridin-3-ylpiperidine-4-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44308163
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-methyl-4-pyridin-3-ylpiperidine-4-carbonyl)amino]propanoic acid
CID 44308174
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[[1-(2-methoxy-4-pyridinyl)cyclopentanecarbonyl]amino]propanoic acid
CID 44308204
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-4-ylcyclopentanecarbonyl)amino]propanoic acid
CID 44308205
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(4-pyridin-3-yloxane-4-carbonyl)amino]propanoic acid
CID 44308491
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(3-methyl-1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid
CID 44308492
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopent-3-ene-1-carbonyl)amino]propanoic acid
CID 44308514
pyrid-3-yl-Pro-Phe(Ph(2,6-diOMe))(Ph(2,6-diOMe))-OH
CID 44310537
methyl N-[(1S)-1-[[(1S,2S,4R)-2-hydroxy-5-[[(1S,2R,6R)-2-hydroxy-6-methyl-cyclohexyl]amino]-1-[[4-(6-methoxy-3-pyridyl)phenyl]methyl]-5-oxo-4-[[3-(trifluoromethoxy)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 71518717
(2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857688

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxy-3-pyridinyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxy-3-pyridinyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid (CID 140857984) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxy-3-pyridinyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxy-3-pyridinyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxy-3-pyridinyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid is COc1cc(C(F)(F)F)ccc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1cccnc1OC.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxy-3-pyridinyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid?
The InChIKey is MAGVIYZUYLCAOG-CQJMVLFOSA-N. The full InChI is InChI=1S/C31H40F3N3O5/c1-30(2,3)23-24(36-17-19-13-14-20(31(32,33)34)16-22(19)41-4)25(21-12-9-15-35-27(21)42-5)37(26(23)29(39)40)28(38)18-10-7-6-8-11-18/h9,12-16,18,23-26,36H,6-8,10-11,17H2,1-5H3,(H,39,40)/t23-,24-,25-,26-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxy-3-pyridinyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxy-3-pyridinyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 591.67 g/mol, XLogP of 5.86, 8 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-1-(cyclohexanecarbonyl)-5-(2-methoxy-3-pyridinyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).