(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

C30H36F3N5O4 — CID 170955068

IUPAC(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
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2c(F)cc(F)cc2F)cc1)n1cc(C(C)(C)C)nn1
InChIInChI=1S/C30H36F3N5O4/c1-16(2)27(38-14-25(35-36-38)30(3,4)5)29(42)37-13-20(40)12-24(37)28(41)34-23(15-39)17-6-8-18(9-7-17)26-21(32)10-19(31)11-22(26)33/h6-11,14,16,20,23-24,27,39-40H,12-13,15H2,1-5H3,(H,34,41)/t20-,23+,24+,27+/m1/s1
InChIKeyQQEKXUDTZNDSNS-PHYRLJMMSA-N
MW587.64 g/mol
LogP3.67
Rot. Bonds8

About (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

(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 (PubChem CID 170955068) has the molecular formula C30H36F3N5O4 and a molecular weight of 587.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170955068
Molecular FormulaC30H36F3N5O4
Molecular Weight587.64 g/mol
Exact Mass587.27
IUPAC Name(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
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2c(F)cc(F)cc2F)cc1)n1cc(C(C)(C)C)nn1
InChIInChI=1S/C30H36F3N5O4/c1-16(2)27(38-14-25(35-36-38)30(3,4)5)29(42)37-13-20(40)12-24(37)28(41)34-23(15-39)17-6-8-18(9-7-17)26-21(32)10-19(31)11-22(26)33/h6-11,14,16,20,23-24,27,39-40H,12-13,15H2,1-5H3,(H,34,41)/t20-,23+,24+,27+/m1/s1
InChIKeyQQEKXUDTZNDSNS-PHYRLJMMSA-N
XLogP3.67
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.64
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 170954847
(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
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
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)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2S)-2-methoxypropoxy]pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170955903
(2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170955664

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2c(F)cc(F)cc2F)cc1)n1cc(C(C)(C)C)nn1.
What is the InChIKey of (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?
The InChIKey is QQEKXUDTZNDSNS-PHYRLJMMSA-N. The full InChI is InChI=1S/C30H36F3N5O4/c1-16(2)27(38-14-25(35-36-38)30(3,4)5)29(42)37-13-20(40)12-24(37)28(41)34-23(15-39)17-6-8-18(9-7-17)26-21(32)10-19(31)11-22(26)33/h6-11,14,16,20,23-24,27,39-40H,12-13,15H2,1-5H3,(H,34,41)/t20-,23+,24+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 587.64 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170955068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).