(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

C25H36N6O4 — CID 146151021

IUPAC(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
SMILESCc1nc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)ccc1C(C)O
InChIInChI=1S/C25H36N6O4/c1-14-19(15(2)32)9-8-17(27-14)11-26-23(34)21-10-18(33)12-30(21)24(35)22(25(3,4)5)31-13-20(28-29-31)16-6-7-16/h8-9,13,15-16,18,21-22,32-33H,6-7,10-12H2,1-5H3,(H,26,34)/t15?,18-,21+,22-/m1/s1
InChIKeyKOSAWGLJSKMPJQ-DIWMHRETSA-N
MW484.60 g/mol
LogP1.78
Rot. Bonds7

About (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

(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 (PubChem CID 146151021) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146151021
Molecular FormulaC25H36N6O4
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC Name(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
SMILESCc1nc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)ccc1C(C)O
InChIInChI=1S/C25H36N6O4/c1-14-19(15(2)32)9-8-17(27-14)11-26-23(34)21-10-18(33)12-30(21)24(35)22(25(3,4)5)31-13-20(28-29-31)16-6-7-16/h8-9,13,15-16,18,21-22,32-33H,6-7,10-12H2,1-5H3,(H,26,34)/t15?,18-,21+,22-/m1/s1
InChIKeyKOSAWGLJSKMPJQ-DIWMHRETSA-N
XLogP1.78
TPSA133.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(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
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methyl]pyrrolidine-2-carboxamide
CID 175466625
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 175466829
(2S,4R)-N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387074
(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
N-[2-(4-cyclopropylpyrimidin-2-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069028
(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
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 175466612
methyl 4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]cyclohexane-1-carboxylate
CID 169068898
(2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151108
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)ccc1C(C)O.
What is the InChIKey of (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?
The InChIKey is KOSAWGLJSKMPJQ-DIWMHRETSA-N. The full InChI is InChI=1S/C25H36N6O4/c1-14-19(15(2)32)9-8-17(27-14)11-26-23(34)21-10-18(33)12-30(21)24(35)22(25(3,4)5)31-13-20(28-29-31)16-6-7-16/h8-9,13,15-16,18,21-22,32-33H,6-7,10-12H2,1-5H3,(H,26,34)/t15?,18-,21+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.60 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146151021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).