(2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C26H33ClN4O3 — CID 174309838

IUPAC(2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESC=CN(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2ncccc2Cl)cc1)C(C)C
InChIInChI=1S/C26H33ClN4O3/c1-5-30(4)24(17(2)3)26(34)31-15-7-9-22(31)25(33)29-21(16-32)18-10-12-19(13-11-18)23-20(27)8-6-14-28-23/h5-6,8,10-14,17,21-22,24,32H,1,7,9,15-16H2,2-4H3,(H,29,33)/t21-,22-,24-/m0/s1
InChIKeyBUDSUQDEBMCCGZ-FIXSFTCYSA-N
MW485.03 g/mol
LogP3.64
Rot. Bonds9

About (2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 174309838) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID174309838
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC Name(2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESC=CN(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2ncccc2Cl)cc1)C(C)C
InChIInChI=1S/C26H33ClN4O3/c1-5-30(4)24(17(2)3)26(34)31-15-7-9-22(31)25(33)29-21(16-32)18-10-12-19(13-11-18)23-20(27)8-6-14-28-23/h5-6,8,10-14,17,21-22,24,32H,1,7,9,15-16H2,2-4H3,(H,29,33)/t21-,22-,24-/m0/s1
InChIKeyBUDSUQDEBMCCGZ-FIXSFTCYSA-N
XLogP3.64
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-amino-3-methylbutanoyl)-N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 170956229
(2S)-N-[(1R)-1-[4-(5-chloropyridazin-4-yl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(dimethylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170955516
N-[1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-formylpyrrolidine-2-carboxamide;3-methylbutan-2-amine
CID 170955994
(2S)-N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-(4-iodoimidazol-1-yl)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170955810
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535598
1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171105371
(2S)-N-[(1R)-1-[4-(2,3-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-3-methyl-2-(4-methylimidazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 170955144
(2S)-N-[(1R)-1-[4-[(1E,3Z)-1,4-diamino-2-chlorobuta-1,3-dienyl]phenyl]-2-hydroxyethyl]-1-[(2S)-2-(ethenylamino)-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 174309778
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[4-(1,6-didehydropyrimidin-1-ium-5-yl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 170955749
tert-butyl N-[1-[2-[[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 170955918
N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170955910
(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175991822

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 174309838) is (2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is C=CN(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2ncccc2Cl)cc1)C(C)C.
What is the InChIKey of (2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is BUDSUQDEBMCCGZ-FIXSFTCYSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c1-5-30(4)24(17(2)3)26(34)31-15-7-9-22(31)25(33)29-21(16-32)18-10-12-19(13-11-18)23-20(27)8-6-14-28-23/h5-6,8,10-14,17,21-22,24,32H,1,7,9,15-16H2,2-4H3,(H,29,33)/t21-,22-,24-/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 485.03 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174309838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).