(2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

C17H22N6O3 — CID 56753961

IUPAC(2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)c3ccccc3OC)nn2)CN1
InChIInChI=1S/C17H22N6O3/c1-18-17(25)14-7-12(9-19-14)23-10-11(21-22-23)8-20-16(24)13-5-3-4-6-15(13)26-2/h3-6,10,12,14,19H,7-9H2,1-2H3,(H,18,25)(H,20,24)/t12-,14-/m0/s1
InChIKeyNRNCPYROUSVHHG-JSGCOSHPSA-N
MW358.40 g/mol
LogP-0.13
Rot. Bonds6

About (2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

(2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56753961) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56753961
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name(2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)c3ccccc3OC)nn2)CN1
InChIInChI=1S/C17H22N6O3/c1-18-17(25)14-7-12(9-19-14)23-10-11(21-22-23)8-20-16(24)13-5-3-4-6-15(13)26-2/h3-6,10,12,14,19H,7-9H2,1-2H3,(H,18,25)(H,20,24)/t12-,14-/m0/s1
InChIKeyNRNCPYROUSVHHG-JSGCOSHPSA-N
XLogP-0.13
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 56753961) is (2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)c3ccccc3OC)nn2)CN1.
What is the InChIKey of (2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is NRNCPYROUSVHHG-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-18-17(25)14-7-12(9-19-14)23-10-11(21-22-23)8-20-16(24)13-5-3-4-6-15(13)26-2/h3-6,10,12,14,19H,7-9H2,1-2H3,(H,18,25)(H,20,24)/t12-,14-/m0/s1.
What are the key properties of (2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 358.40 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-[[(2-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56753961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).