1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide

C27H39N5O4 — CID 170220529

IUPAC1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide
SMILESCCC(CNC(=O)C1CC(O)CN1C(=O)C(n1cc(C2CC2)nn1)C(C)(C)C)Oc1cccc(C)c1
InChIInChI=1S/C27H39N5O4/c1-6-20(36-21-9-7-8-17(2)12-21)14-28-25(34)23-13-19(33)15-31(23)26(35)24(27(3,4)5)32-16-22(29-30-32)18-10-11-18/h7-9,12,16,18-20,23-24,33H,6,10-11,13-15H2,1-5H3,(H,28,34)
InChIKeyMURHDUCWOKFVCU-UHFFFAOYSA-N
MW497.64 g/mol
LogP2.99
Rot. Bonds9

About 1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide

1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide (PubChem CID 170220529) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide
PubChem CID170220529
Molecular FormulaC27H39N5O4
Molecular Weight497.64 g/mol
Exact Mass497.30
IUPAC Name1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide
SMILESCCC(CNC(=O)C1CC(O)CN1C(=O)C(n1cc(C2CC2)nn1)C(C)(C)C)Oc1cccc(C)c1
InChIInChI=1S/C27H39N5O4/c1-6-20(36-21-9-7-8-17(2)12-21)14-28-25(34)23-13-19(33)15-31(23)26(35)24(27(3,4)5)32-16-22(29-30-32)18-10-11-18/h7-9,12,16,18-20,23-24,33H,6,10-11,13-15H2,1-5H3,(H,28,34)
InChIKeyMURHDUCWOKFVCU-UHFFFAOYSA-N
XLogP2.99
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466137
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 169101550
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide
CID 175466596
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-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 175466612
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 146151021
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
CID 146151112
(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
(2S,4R)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146150907
(2S,4R)-N-[2-(4-bromophenyl)sulfonyl-2-methylpropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387000
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
[(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium
CID 163386804

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide (CID 170220529) is 1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide is CCC(CNC(=O)C1CC(O)CN1C(=O)C(n1cc(C2CC2)nn1)C(C)(C)C)Oc1cccc(C)c1.
What is the InChIKey of 1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide?
The InChIKey is MURHDUCWOKFVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O4/c1-6-20(36-21-9-7-8-17(2)12-21)14-28-25(34)23-13-19(33)15-31(23)26(35)24(27(3,4)5)32-16-22(29-30-32)18-10-11-18/h7-9,12,16,18-20,23-24,33H,6,10-11,13-15H2,1-5H3,(H,28,34).
What are the key properties of 1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide?
1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170220529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).