(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide

C25H35N5O5S — CID 146151112

IUPAC(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1S(C)(=O)=O
InChIInChI=1S/C25H35N5O5S/c1-15-6-7-16(10-21(15)36(5,34)35)12-26-23(32)20-11-18(31)13-29(20)24(33)22(25(2,3)4)30-14-19(27-28-30)17-8-9-17/h6-7,10,14,17-18,20,22,31H,8-9,11-13H2,1-5H3,(H,26,32)/t18-,20+,22-/m1/s1
InChIKeyZIZGJWQJBBFMMW-KAGYGMCKSA-N
MW517.65 g/mol
LogP1.73
Rot. Bonds7

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 146151112) has the molecular formula C25H35N5O5S and a molecular weight of 517.65 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID146151112
Molecular FormulaC25H35N5O5S
Molecular Weight517.65 g/mol
Exact Mass517.24
IUPAC Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1S(C)(=O)=O
InChIInChI=1S/C25H35N5O5S/c1-15-6-7-16(10-21(15)36(5,34)35)12-26-23(32)20-11-18(31)13-29(20)24(33)22(25(2,3)4)30-14-19(27-28-30)17-8-9-17/h6-7,10,14,17-18,20,22,31H,8-9,11-13H2,1-5H3,(H,26,32)/t18-,20+,22-/m1/s1
InChIKeyZIZGJWQJBBFMMW-KAGYGMCKSA-N
XLogP1.73
TPSA134.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-methylsulfonylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 175466720
(2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146150988
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466160
(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-[(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
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]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146150829
(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)-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-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151219
(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-hydroxy-N-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methyl]pyrrolidine-2-carboxamide
CID 175466625

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-methyl-3-methylsulfonylphenyl)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-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1S(C)(=O)=O.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZIZGJWQJBBFMMW-KAGYGMCKSA-N. The full InChI is InChI=1S/C25H35N5O5S/c1-15-6-7-16(10-21(15)36(5,34)35)12-26-23(32)20-11-18(31)13-29(20)24(33)22(25(2,3)4)30-14-19(27-28-30)17-8-9-17/h6-7,10,14,17-18,20,22,31H,8-9,11-13H2,1-5H3,(H,26,32)/t18-,20+,22-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 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-[(4-methyl-3-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146151112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).