(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C29H35F2N5O3 — CID 174309321

IUPAC(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2c(F)cccc2F)cc1)n1cc(C(C)(C)C)nn1
InChIInChI=1S/C29H35F2N5O3/c1-17(2)26(36-16-24(33-34-36)29(3,4)5)28(39)35-15-20(37)13-23(35)27(38)32-14-18-9-11-19(12-10-18)25-21(30)7-6-8-22(25)31/h6-12,16-17,20,23,26,37H,13-15H2,1-5H3,(H,32,38)/t20-,23+,26+/m1/s1
InChIKeyMQMVKBCRXKVCBD-SEIBCYHCSA-N
MW539.63 g/mol
LogP4.00
Rot. Bonds7

About (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 174309321) has the molecular formula C29H35F2N5O3 and a molecular weight of 539.63 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID174309321
Molecular FormulaC29H35F2N5O3
Molecular Weight539.63 g/mol
Exact Mass539.27
IUPAC Name(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2c(F)cccc2F)cc1)n1cc(C(C)(C)C)nn1
InChIInChI=1S/C29H35F2N5O3/c1-17(2)26(36-16-24(33-34-36)29(3,4)5)28(39)35-15-20(37)13-23(35)27(38)32-14-18-9-11-19(12-10-18)25-21(30)7-6-8-22(25)31/h6-12,16-17,20,23,26,37H,13-15H2,1-5H3,(H,32,38)/t20-,23+,26+/m1/s1
InChIKeyMQMVKBCRXKVCBD-SEIBCYHCSA-N
XLogP4.00
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(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)-N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 177281875
(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
(2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170425283
(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)-1-[(2S)-2-(1,3-dihydroisoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 168901435
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156557958
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 164607744
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166535858
(2S,4R)-1-[(2S)-3,3-dimethyl-2-propan-2-ylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146201796

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2c(F)cccc2F)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-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is MQMVKBCRXKVCBD-SEIBCYHCSA-N. The full InChI is InChI=1S/C29H35F2N5O3/c1-17(2)26(36-16-24(33-34-36)29(3,4)5)28(39)35-15-20(37)13-23(35)27(38)32-14-18-9-11-19(12-10-18)25-21(30)7-6-8-22(25)31/h6-12,16-17,20,23,26,37H,13-15H2,1-5H3,(H,32,38)/t20-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 174309321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).