(2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C26H40N6O4 — CID 146151115

IUPAC(2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N1CC2CCCC(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)C2C1
InChIInChI=1S/C26H40N6O4/c1-15(33)30-11-17-6-5-7-20(19(17)13-30)27-24(35)22-10-18(34)12-31(22)25(36)23(26(2,3)4)32-14-21(28-29-32)16-8-9-16/h14,16-20,22-23,34H,5-13H2,1-4H3,(H,27,35)/t17?,18-,19?,20?,22+,23-/m1/s1
InChIKeyMVBOJRMTWBYEOD-CGEYWDLMSA-N
MW500.64 g/mol
LogP1.47
Rot. Bonds5

About (2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151115) has the molecular formula C26H40N6O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID146151115
Molecular FormulaC26H40N6O4
Molecular Weight500.64 g/mol
Exact Mass500.31
IUPAC Name(2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N1CC2CCCC(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)C2C1
InChIInChI=1S/C26H40N6O4/c1-15(33)30-11-17-6-5-7-20(19(17)13-30)27-24(35)22-10-18(34)12-31(22)25(36)23(26(2,3)4)32-14-21(28-29-32)16-8-9-16/h14,16-20,22-23,34H,5-13H2,1-4H3,(H,27,35)/t17?,18-,19?,20?,22+,23-/m1/s1
InChIKeyMVBOJRMTWBYEOD-CGEYWDLMSA-N
XLogP1.47
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylcarbamoyl)cyclohexyl]pyrrolidine-2-carboxamide
CID 146150903
(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
N-[(1R,5R,6R)-3-carbamoyl-6-bicyclo[3.2.0]heptanyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169068879
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
N-[(1R,2R)-2-benzamidocyclohexyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069017
(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]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
N-[3,3-bis(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069046
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466764
N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069064
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2S,3R)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151549
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(2,2-dimethyl-1-pyrimidin-2-ylpropyl)-4-hydroxypyrrolidine-2-carboxamide
CID 146150974

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151115) is (2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N1CC2CCCC(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)C2C1.
What is the InChIKey of (2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is MVBOJRMTWBYEOD-CGEYWDLMSA-N. The full InChI is InChI=1S/C26H40N6O4/c1-15(33)30-11-17-6-5-7-20(19(17)13-30)27-24(35)22-10-18(34)12-31(22)25(36)23(26(2,3)4)32-14-21(28-29-32)16-8-9-16/h14,16-20,22-23,34H,5-13H2,1-4H3,(H,27,35)/t17?,18-,19?,20?,22+,23-/m1/s1.
What are the key properties of (2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 500.64 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).