(2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C29H44N6O3 — CID 163387066

IUPAC(2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC=C([C@@H](n1cc(C2CC2)nn1)C(C)(C)C)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1cccc(OCCN(C)C)c1
InChIInChI=1S/C29H44N6O3/c1-19(22-9-8-10-24(15-22)38-14-13-33(6)7)30-28(37)26-16-23(36)17-34(26)20(2)27(29(3,4)5)35-18-25(31-32-35)21-11-12-21/h8-10,15,18-19,21,23,26-27,36H,2,11-14,16-17H2,1,3-7H3,(H,30,37)/t19-,23+,26-,27+/m0/s1
InChIKeyYNZXHGZOWJIRBO-TZGRGIEFSA-N
MW524.71 g/mol
LogP3.51
Rot. Bonds11

About (2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163387066) has the molecular formula C29H44N6O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is (2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID163387066
Molecular FormulaC29H44N6O3
Molecular Weight524.71 g/mol
Exact Mass524.35
IUPAC Name(2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC=C([C@@H](n1cc(C2CC2)nn1)C(C)(C)C)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1cccc(OCCN(C)C)c1
InChIInChI=1S/C29H44N6O3/c1-19(22-9-8-10-24(15-22)38-14-13-33(6)7)30-28(37)26-16-23(36)17-34(26)20(2)27(29(3,4)5)35-18-25(31-32-35)21-11-12-21/h8-10,15,18-19,21,23,26-27,36H,2,11-14,16-17H2,1,3-7H3,(H,30,37)/t19-,23+,26-,27+/m0/s1
InChIKeyYNZXHGZOWJIRBO-TZGRGIEFSA-N
XLogP3.51
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466618
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(2-oxo-1H-pyridin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 175466133
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151297
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(2,2-dimethyl-1-pyrimidin-2-ylpropyl)-4-hydroxypyrrolidine-2-carboxamide
CID 146150974
1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide
CID 170220529
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide
CID 146151059
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3-fluorophenyl)-pyridin-2-ylmethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466223
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide
CID 146151433
(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
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1,3-oxazol-5-yl)ethyl]pyrrolidine-2-carboxamide
CID 175466389
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 146151304
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide
CID 175466596

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163387066) is (2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is C=C([C@@H](n1cc(C2CC2)nn1)C(C)(C)C)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1cccc(OCCN(C)C)c1.
What is the InChIKey of (2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is YNZXHGZOWJIRBO-TZGRGIEFSA-N. The full InChI is InChI=1S/C29H44N6O3/c1-19(22-9-8-10-24(15-22)38-14-13-33(6)7)30-28(37)26-16-23(36)17-34(26)20(2)27(29(3,4)5)35-18-25(31-32-35)21-11-12-21/h8-10,15,18-19,21,23,26-27,36H,2,11-14,16-17H2,1,3-7H3,(H,30,37)/t19-,23+,26-,27+/m0/s1.
What are the key properties of (2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 524.71 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163387066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).