N-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C27H39N7O3S — CID 169068942

IUPACN-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NCCc1cnc(SC2CCCC2)nc1)n1cc(C2CC2)nn1
InChIInChI=1S/C27H39N7O3S/c1-27(2,3)23(34-16-21(31-32-34)18-8-9-18)25(37)33-15-19(35)12-22(33)24(36)28-11-10-17-13-29-26(30-14-17)38-20-6-4-5-7-20/h13-14,16,18-20,22-23,35H,4-12,15H2,1-3H3,(H,28,36)/t19?,22?,23-/m1/s1
InChIKeyYCPGAAMTEKSENH-ZUEZHPSSSA-N
MW541.72 g/mol
LogP2.89
Rot. Bonds9

About N-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

N-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 169068942) has the molecular formula C27H39N7O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is N-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID169068942
Molecular FormulaC27H39N7O3S
Molecular Weight541.72 g/mol
Exact Mass541.28
IUPAC NameN-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NCCc1cnc(SC2CCCC2)nc1)n1cc(C2CC2)nn1
InChIInChI=1S/C27H39N7O3S/c1-27(2,3)23(34-16-21(31-32-34)18-8-9-18)25(37)33-15-19(35)12-22(33)24(36)28-11-10-17-13-29-26(30-14-17)38-20-6-4-5-7-20/h13-14,16,18-20,22-23,35H,4-12,15H2,1-3H3,(H,28,36)/t19?,22?,23-/m1/s1
InChIKeyYCPGAAMTEKSENH-ZUEZHPSSSA-N
XLogP2.89
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.72
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(4-cyclopropylpyrimidin-2-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069028
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 175466612
5-bromo-N-[2-[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]pyridine-2-carboxamide
CID 146151071
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
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
(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-hydroxypyrrolidine-2-carboxamide
CID 175445039
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-oxomorpholin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 146150863
(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-[(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-[3-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]propyl]pyrrolidine-2-carboxamide
CID 146151414

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 169068942) is N-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NCCc1cnc(SC2CCCC2)nc1)n1cc(C2CC2)nn1.
What is the InChIKey of N-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is YCPGAAMTEKSENH-ZUEZHPSSSA-N. The full InChI is InChI=1S/C27H39N7O3S/c1-27(2,3)23(34-16-21(31-32-34)18-8-9-18)25(37)33-15-19(35)12-22(33)24(36)28-11-10-17-13-29-26(30-14-17)38-20-6-4-5-7-20/h13-14,16,18-20,22-23,35H,4-12,15H2,1-3H3,(H,28,36)/t19?,22?,23-/m1/s1.
What are the key properties of N-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
N-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 541.72 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 169068942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).