(2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide

C27H40N6O4 — CID 167092082

IUPAC(2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](CC(=O)N1C[C@H](O)C[C@H]1C(=O)NC1C(C#N)CCC12CCOCC2)n1cc(C2CC2)nn1
InChIInChI=1S/C27H40N6O4/c1-26(2,3)22(33-16-20(30-31-33)17-4-5-17)13-23(35)32-15-19(34)12-21(32)25(36)29-24-18(14-28)6-7-27(24)8-10-37-11-9-27/h16-19,21-22,24,34H,4-13,15H2,1-3H3,(H,29,36)/t18?,19-,21+,22-,24?/m1/s1
InChIKeyFQNSOKHOVREDGA-FGVMSFNCSA-N
MW512.66 g/mol
LogP2.31
Rot. Bonds6

About (2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 167092082) has the molecular formula C27H40N6O4 and a molecular weight of 512.66 g/mol. Its IUPAC name is (2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID167092082
Molecular FormulaC27H40N6O4
Molecular Weight512.66 g/mol
Exact Mass512.31
IUPAC Name(2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](CC(=O)N1C[C@H](O)C[C@H]1C(=O)NC1C(C#N)CCC12CCOCC2)n1cc(C2CC2)nn1
InChIInChI=1S/C27H40N6O4/c1-26(2,3)22(33-16-20(30-31-33)17-4-5-17)13-23(35)32-15-19(34)12-21(32)25(36)29-24-18(14-28)6-7-27(24)8-10-37-11-9-27/h16-19,21-22,24,34H,4-13,15H2,1-3H3,(H,29,36)/t18?,19-,21+,22-,24?/m1/s1
InChIKeyFQNSOKHOVREDGA-FGVMSFNCSA-N
XLogP2.31
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069051
(2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 163386823
(2R,4S)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-4-hydroxypyrrolidine-2-carboxamide
CID 163386973
N-[3,3-bis(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069046
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2,2-difluorospiro[2.4]heptan-1-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175941679
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466721
(2S,4R)-N-(4-carbamoylcyclohexyl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387065
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(3R,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 175466016
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146150829
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466338
1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(5-oxo-6-azaspiro[3.4]octan-2-yl)pyrrolidine-2-carboxamide
CID 163386647
1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 167092082) is (2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](CC(=O)N1C[C@H](O)C[C@H]1C(=O)NC1C(C#N)CCC12CCOCC2)n1cc(C2CC2)nn1.
What is the InChIKey of (2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is FQNSOKHOVREDGA-FGVMSFNCSA-N. The full InChI is InChI=1S/C27H40N6O4/c1-26(2,3)22(33-16-20(30-31-33)17-4-5-17)13-23(35)32-15-19(34)12-21(32)25(36)29-24-18(14-28)6-7-27(24)8-10-37-11-9-27/h16-19,21-22,24,34H,4-13,15H2,1-3H3,(H,29,36)/t18?,19-,21+,22-,24?/m1/s1.
What are the key properties of (2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167092082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).