(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

C26H34N8O3 — CID 169101550

IUPAC(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
SMILESCc1nn(-c2ccccc2)nc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C
InChIInChI=1S/C26H34N8O3/c1-16-20(30-34(29-16)18-8-6-5-7-9-18)13-27-24(36)22-12-19(35)14-32(22)25(37)23(26(2,3)4)33-15-21(28-31-33)17-10-11-17/h5-9,15,17,19,22-23,35H,10-14H2,1-4H3,(H,27,36)/t19-,22+,23-/m1/s1
InChIKeyXIGPZQNDSALBIO-WTIAFYNJSA-N
MW506.61 g/mol
LogP1.91
Rot. Bonds7

About (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

(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 (PubChem CID 169101550) has the molecular formula C26H34N8O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169101550
Molecular FormulaC26H34N8O3
Molecular Weight506.61 g/mol
Exact Mass506.28
IUPAC Name(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
SMILESCc1nn(-c2ccccc2)nc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C
InChIInChI=1S/C26H34N8O3/c1-16-20(30-34(29-16)18-8-6-5-7-9-18)13-27-24(36)22-12-19(35)14-32(22)25(37)23(26(2,3)4)33-15-21(28-31-33)17-10-11-17/h5-9,15,17,19,22-23,35H,10-14H2,1-4H3,(H,27,36)/t19-,22+,23-/m1/s1
InChIKeyXIGPZQNDSALBIO-WTIAFYNJSA-N
XLogP1.91
TPSA131.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(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]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146150829
(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)-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-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 175466612
(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-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-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide
CID 175466596
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 175466720
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151256
1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide
CID 170220529
(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

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-methyl-2-phenyltriazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(-c2ccccc2)nc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is XIGPZQNDSALBIO-WTIAFYNJSA-N. The full InChI is InChI=1S/C26H34N8O3/c1-16-20(30-34(29-16)18-8-6-5-7-9-18)13-27-24(36)22-12-19(35)14-32(22)25(37)23(26(2,3)4)33-15-21(28-31-33)17-10-11-17/h5-9,15,17,19,22-23,35H,10-14H2,1-4H3,(H,27,36)/t19-,22+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 506.61 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-methyl-2-phenyltriazol-4-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169101550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).