(2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C36H55N3O3S — CID 166852892

IUPAC(2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)(C)C)C2(C)CCCC(C(C)(C)C)CCC2)cc1
InChIInChI=1S/C36H55N3O3S/c1-23(25-14-16-26(17-15-25)30-24(2)37-22-43-30)38-32(41)29-20-28(40)21-39(29)33(42)31(35(6,7)8)36(9)18-10-12-27(13-11-19-36)34(3,4)5/h14-17,22-23,27-29,31,40H,10-13,18-21H2,1-9H3,(H,38,41)/t23-,27?,28+,29-,31?,36?/m0/s1
InChIKeyUPDWNIJTMCFETG-AKJZJUGNSA-N
MW609.92 g/mol
LogP7.94
Rot. Bonds6

About (2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166852892) has the molecular formula C36H55N3O3S and a molecular weight of 609.92 g/mol. Its IUPAC name is (2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID166852892
Molecular FormulaC36H55N3O3S
Molecular Weight609.92 g/mol
Exact Mass609.40
IUPAC Name(2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)(C)C)C2(C)CCCC(C(C)(C)C)CCC2)cc1
InChIInChI=1S/C36H55N3O3S/c1-23(25-14-16-26(17-15-25)30-24(2)37-22-43-30)38-32(41)29-20-28(40)21-39(29)33(42)31(35(6,7)8)36(9)18-10-12-27(13-11-19-36)34(3,4)5/h14-17,22-23,27-29,31,40H,10-13,18-21H2,1-9H3,(H,38,41)/t23-,27?,28+,29-,31?,36?/m0/s1
InChIKeyUPDWNIJTMCFETG-AKJZJUGNSA-N
XLogP7.94
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.92
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 5-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cycloundecane-1-carboxylate
CID 166852893
(4R)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164992764
benzyl 6-tert-butyl-1-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclodecane-1-carboxylate
CID 166852874
(2S,4S)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 162006900
(2S,4R)-1-(3,3-dimethyl-2-propan-2-ylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167092559
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 135157209
(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane;2-methylpropane
CID 158186210
ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane
CID 163604172
(2S,4R)-1-[(2R)-2-(cyclopropylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 154684252
(2R,4R)-1-[(2S)-2-(tert-butylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 158069000
(2S,4R)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 166643480
(4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 168750480

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166852892) is (2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)(C)C)C2(C)CCCC(C(C)(C)C)CCC2)cc1.
What is the InChIKey of (2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is UPDWNIJTMCFETG-AKJZJUGNSA-N. The full InChI is InChI=1S/C36H55N3O3S/c1-23(25-14-16-26(17-15-25)30-24(2)37-22-43-30)38-32(41)29-20-28(40)21-39(29)33(42)31(35(6,7)8)36(9)18-10-12-27(13-11-19-36)34(3,4)5/h14-17,22-23,27-29,31,40H,10-13,18-21H2,1-9H3,(H,38,41)/t23-,27?,28+,29-,31?,36?/m0/s1.
What are the key properties of (2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 609.92 g/mol, XLogP of 7.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(5-tert-butyl-1-methylcyclooctyl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166852892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).