(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

C29H37ClN6O3 — CID 174309254

IUPAC(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
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2cnccc2Cl)cc1)n1cc(C(C)(C)C)nn1
InChIInChI=1S/C29H37ClN6O3/c1-17(2)26(36-16-25(33-34-36)29(4,5)6)28(39)35-15-21(37)13-24(35)27(38)32-18(3)19-7-9-20(10-8-19)22-14-31-12-11-23(22)30/h7-12,14,16-18,21,24,26,37H,13,15H2,1-6H3,(H,32,38)/t18-,21+,24-,26-/m0/s1
InChIKeyNCZQQIUVQIHBIX-JASAYYIXSA-N
MW553.11 g/mol
LogP4.33
Rot. Bonds7

About (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

(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 (PubChem CID 174309254) has the molecular formula C29H37ClN6O3 and a molecular weight of 553.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174309254
Molecular FormulaC29H37ClN6O3
Molecular Weight553.11 g/mol
Exact Mass552.26
IUPAC Name(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
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2cnccc2Cl)cc1)n1cc(C(C)(C)C)nn1
InChIInChI=1S/C29H37ClN6O3/c1-17(2)26(36-16-25(33-34-36)29(4,5)6)28(39)35-15-21(37)13-24(35)27(38)32-18(3)19-7-9-20(10-8-19)22-14-31-12-11-23(22)30/h7-12,14,16-18,21,24,26,37H,13,15H2,1-6H3,(H,32,38)/t18-,21+,24-,26-/m0/s1
InChIKeyNCZQQIUVQIHBIX-JASAYYIXSA-N
XLogP4.33
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.11
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-phenylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 174309411
(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)-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)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170955664
(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)-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)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[[4-(2,6-difluorophenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 174309321
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-chlorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166535970
(2S,4R)-4-hydroxy-1-[2-(4-hydroxypyrazol-1-yl)-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139530837
1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 153398612
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 140899242
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 177320913

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2cnccc2Cl)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-[(1S)-1-[4-(4-chloro-3-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is NCZQQIUVQIHBIX-JASAYYIXSA-N. The full InChI is InChI=1S/C29H37ClN6O3/c1-17(2)26(36-16-25(33-34-36)29(4,5)6)28(39)35-15-21(37)13-24(35)27(38)32-18(3)19-7-9-20(10-8-19)22-14-31-12-11-23(22)30/h7-12,14,16-18,21,24,26,37H,13,15H2,1-6H3,(H,32,38)/t18-,21+,24-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 553.11 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 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]-N-[(1S)-1-[4-(4-chloro-3-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 174309254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).