N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C27H44N6O3 — CID 169069064

IUPACN-[1-(cyclopentylmethyl)piperidin-4-yl]-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)NC1CCN(CC2CCCC2)CC1)n1cc(C2CC2)nn1
InChIInChI=1S/C27H44N6O3/c1-27(2,3)24(33-17-22(29-30-33)19-8-9-19)26(36)32-16-21(34)14-23(32)25(35)28-20-10-12-31(13-11-20)15-18-6-4-5-7-18/h17-21,23-24,34H,4-16H2,1-3H3,(H,28,35)/t21?,23?,24-/m1/s1
InChIKeyRNTATLWMIDQVMX-FOJYNEPKSA-N
MW500.69 g/mol
LogP2.48
Rot. Bonds7

About N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 169069064) has the molecular formula C27H44N6O3 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID169069064
Molecular FormulaC27H44N6O3
Molecular Weight500.69 g/mol
Exact Mass500.35
IUPAC NameN-[1-(cyclopentylmethyl)piperidin-4-yl]-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)NC1CCN(CC2CCCC2)CC1)n1cc(C2CC2)nn1
InChIInChI=1S/C27H44N6O3/c1-27(2,3)24(33-17-22(29-30-33)19-8-9-19)26(36)32-16-21(34)14-23(32)25(35)28-20-10-12-31(13-11-20)15-18-6-4-5-7-18/h17-21,23-24,34H,4-16H2,1-3H3,(H,28,35)/t21?,23?,24-/m1/s1
InChIKeyRNTATLWMIDQVMX-FOJYNEPKSA-N
XLogP2.48
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-N-(4-carbamoylcyclohexyl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387065
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466764
N-[3,3-bis(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069046
(2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151199
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylcarbamoyl)cyclohexyl]pyrrolidine-2-carboxamide
CID 146150903
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 175466802
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069017
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(3R,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 175466016
1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(5-oxo-6-azaspiro[3.4]octan-2-yl)pyrrolidine-2-carboxamide
CID 163386647
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide
CID 175466439
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 146151354

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 169069064) is N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(cyclopentylmethyl)piperidin-4-yl]-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)NC1CCN(CC2CCCC2)CC1)n1cc(C2CC2)nn1.
What is the InChIKey of N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is RNTATLWMIDQVMX-FOJYNEPKSA-N. The full InChI is InChI=1S/C27H44N6O3/c1-27(2,3)24(33-17-22(29-30-33)19-8-9-19)26(36)32-16-21(34)14-23(32)25(35)28-20-10-12-31(13-11-20)15-18-6-4-5-7-18/h17-21,23-24,34H,4-16H2,1-3H3,(H,28,35)/t21?,23?,24-/m1/s1.
What are the key properties of N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 500.69 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 169069064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).