1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C17H30N6O5S — CID 175465917

IUPAC1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)NCc1cn([C@H](C(=O)N2CC(O)CC2C(=O)NC)C(C)(C)C)nn1
InChIInChI=1S/C17H30N6O5S/c1-6-29(27,28)19-8-11-9-23(21-20-11)14(17(2,3)4)16(26)22-10-12(24)7-13(22)15(25)18-5/h9,12-14,19,24H,6-8,10H2,1-5H3,(H,18,25)/t12?,13?,14-/m1/s1
InChIKeyFHGHYZJJQVBBAF-JXQTWKCFSA-N
MW430.53 g/mol
LogP-0.99
Rot. Bonds7

About 1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 175465917) has the molecular formula C17H30N6O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID175465917
Molecular FormulaC17H30N6O5S
Molecular Weight430.53 g/mol
Exact Mass430.20
IUPAC Name1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)NCc1cn([C@H](C(=O)N2CC(O)CC2C(=O)NC)C(C)(C)C)nn1
InChIInChI=1S/C17H30N6O5S/c1-6-29(27,28)19-8-11-9-23(21-20-11)14(17(2,3)4)16(26)22-10-12(24)7-13(22)15(25)18-5/h9,12-14,19,24H,6-8,10H2,1-5H3,(H,18,25)/t12?,13?,14-/m1/s1
InChIKeyFHGHYZJJQVBBAF-JXQTWKCFSA-N
XLogP-0.99
TPSA146.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4R)-1-[(2S)-2-[4-(benzenesulfonamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151806
(2R)-1-[3,3-dimethyl-2-[4-[(oxan-4-ylamino)methyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466325
(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
4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466828
4-hydroxy-1-[2-[4-(3-hydroxy-3-phenylpropyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 163386648
1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466337
(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
(2R)-4-hydroxy-1-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466089
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
(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 1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 175465917) is 1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CCS(=O)(=O)NCc1cn([C@H](C(=O)N2CC(O)CC2C(=O)NC)C(C)(C)C)nn1.
What is the InChIKey of 1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is FHGHYZJJQVBBAF-JXQTWKCFSA-N. The full InChI is InChI=1S/C17H30N6O5S/c1-6-29(27,28)19-8-11-9-23(21-20-11)14(17(2,3)4)16(26)22-10-12(24)7-13(22)15(25)18-5/h9,12-14,19,24H,6-8,10H2,1-5H3,(H,18,25)/t12?,13?,14-/m1/s1.
What are the key properties of 1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of -0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-[(ethylsulfonylamino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175465917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).