(2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C20H34N6O4 — CID 175466325

IUPAC(2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(CNC2CCOCC2)nn1)C(C)(C)C
InChIInChI=1S/C20H34N6O4/c1-20(2,3)17(19(29)25-12-15(27)9-16(25)18(28)21-4)26-11-14(23-24-26)10-22-13-5-7-30-8-6-13/h11,13,15-17,22,27H,5-10,12H2,1-4H3,(H,21,28)/t15?,16-,17?/m1/s1
InChIKeyVZYBQERVCJDFAG-AQFXKWCLSA-N
MW422.53 g/mol
LogP-0.16
Rot. Bonds6

About (2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 175466325) has the molecular formula C20H34N6O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID175466325
Molecular FormulaC20H34N6O4
Molecular Weight422.53 g/mol
Exact Mass422.26
IUPAC Name(2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(CNC2CCOCC2)nn1)C(C)(C)C
InChIInChI=1S/C20H34N6O4/c1-20(2,3)17(19(29)25-12-15(27)9-16(25)18(28)21-4)26-11-14(23-24-26)10-22-13-5-7-30-8-6-13/h11,13,15-17,22,27H,5-10,12H2,1-4H3,(H,21,28)/t15?,16-,17?/m1/s1
InChIKeyVZYBQERVCJDFAG-AQFXKWCLSA-N
XLogP-0.16
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465917
(2S,4R)-1-[(2S)-2-[4-(benzamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151746
(2R)-1-[2-[4-[(2,5-dimethylpyrrol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466736
(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[(4-methoxyanilino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 146151754
(2S,4R)-1-[(2S)-2-[4-(benzenesulfonamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151806
4-hydroxy-1-[(2S)-2-[4-(4-hydroxyoxan-4-yl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466563
4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466828
(2R,4S)-1-[(2S)-3,3-dimethyl-2-[4-[(1-methylpiperidin-2-yl)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 163386713
1-[(2S)-3,3-dimethyl-2-[4-[2-(4-methylpiperidin-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466289
4-hydroxy-1-[2-[4-(3-hydroxy-3-phenylpropyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 163386648
(2R)-4-hydroxy-1-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466089
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[2-(1,2,4-triazol-1-yl)ethyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151601

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 175466325) is (2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(CNC2CCOCC2)nn1)C(C)(C)C.
What is the InChIKey of (2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is VZYBQERVCJDFAG-AQFXKWCLSA-N. The full InChI is InChI=1S/C20H34N6O4/c1-20(2,3)17(19(29)25-12-15(27)9-16(25)18(28)21-4)26-11-14(23-24-26)10-22-13-5-7-30-8-6-13/h11,13,15-17,22,27H,5-10,12H2,1-4H3,(H,21,28)/t15?,16-,17?/m1/s1.
What are the key properties of (2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
(2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 422.53 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175466325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).