(2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide

C17H22N6O2 — CID 56702860

IUPAC(2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1nnn(Cc2ccccc2)c1C
InChIInChI=1S/C17H22N6O2/c1-11-15(20-21-23(11)9-12-6-4-3-5-7-12)17(25)22-10-13(18)8-14(22)16(24)19-2/h3-7,13-14H,8-10,18H2,1-2H3,(H,19,24)/t13-,14-/m0/s1
InChIKeyXNKDXULSHLEILP-KBPBESRZSA-N
MW342.40 g/mol
LogP-0.08
Rot. Bonds4

About (2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 56702860) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID56702860
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1nnn(Cc2ccccc2)c1C
InChIInChI=1S/C17H22N6O2/c1-11-15(20-21-23(11)9-12-6-4-3-5-7-12)17(25)22-10-13(18)8-14(22)16(24)19-2/h3-7,13-14H,8-10,18H2,1-2H3,(H,19,24)/t13-,14-/m0/s1
InChIKeyXNKDXULSHLEILP-KBPBESRZSA-N
XLogP-0.08
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide (CID 56702860) is (2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1nnn(Cc2ccccc2)c1C.
What is the InChIKey of (2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is XNKDXULSHLEILP-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-11-15(20-21-23(11)9-12-6-4-3-5-7-12)17(25)22-10-13(18)8-14(22)16(24)19-2/h3-7,13-14H,8-10,18H2,1-2H3,(H,19,24)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 342.40 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56702860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).