(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C29H36F2N6O4 — CID 174309415

IUPAC(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2c(F)cncc2F)cc1)n1cc(C(C)(C)C)nn1
InChIInChI=1S/C29H36F2N6O4/c1-16(2)26(37-14-24(34-35-37)29(3,4)5)28(41)36-13-19(39)10-23(36)27(40)33-22(15-38)17-6-8-18(9-7-17)25-20(30)11-32-12-21(25)31/h6-9,11-12,14,16,19,22-23,26,38-39H,10,13,15H2,1-5H3,(H,33,40)/t19-,22+,23+,26+/m1/s1
InChIKeyVJLBMRGZCFDRIU-LKTOMVFGSA-N
MW570.64 g/mol
LogP2.92
Rot. Bonds8

About (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 174309415) has the molecular formula C29H36F2N6O4 and a molecular weight of 570.64 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID174309415
Molecular FormulaC29H36F2N6O4
Molecular Weight570.64 g/mol
Exact Mass570.28
IUPAC Name(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2c(F)cncc2F)cc1)n1cc(C(C)(C)C)nn1
InChIInChI=1S/C29H36F2N6O4/c1-16(2)26(37-14-24(34-35-37)29(3,4)5)28(41)36-13-19(39)10-23(36)27(40)33-22(15-38)17-6-8-18(9-7-17)25-20(30)11-32-12-21(25)31/h6-9,11-12,14,16,19,22-23,26,38-39H,10,13,15H2,1-5H3,(H,33,40)/t19-,22+,23+,26+/m1/s1
InChIKeyVJLBMRGZCFDRIU-LKTOMVFGSA-N
XLogP2.92
TPSA133.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170955068
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 174309411
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 174309321
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-[4-(4-chloro-3-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 174309254
(2S,4R)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 174309414
(2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 170954847
tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 170955712
(2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 178069165
(2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170955664
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 170954805
tert-butyl (2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 170955527
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163300554

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 174309415) is (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2c(F)cncc2F)cc1)n1cc(C(C)(C)C)nn1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is VJLBMRGZCFDRIU-LKTOMVFGSA-N. The full InChI is InChI=1S/C29H36F2N6O4/c1-16(2)26(37-14-24(34-35-37)29(3,4)5)28(41)36-13-19(39)10-23(36)27(40)33-22(15-38)17-6-8-18(9-7-17)25-20(30)11-32-12-21(25)31/h6-9,11-12,14,16,19,22-23,26,38-39H,10,13,15H2,1-5H3,(H,33,40)/t19-,22+,23+,26+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 570.64 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 174309415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).