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

C18H31N7O2 — CID 56747408

IUPAC(2S,4S)-4-[4-[[cyclohexylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)NC3CCCCC3)nn2)CN1
InChIInChI=1S/C18H31N7O2/c1-3-19-17(26)16-9-15(10-20-16)25-12-14(22-23-25)11-24(2)18(27)21-13-7-5-4-6-8-13/h12-13,15-16,20H,3-11H2,1-2H3,(H,19,26)(H,21,27)/t15-,16-/m0/s1
InChIKeyHODXZZYRXWOQHJ-HOTGVXAUSA-N
MW377.49 g/mol
LogP0.79
Rot. Bonds6

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

(2S,4S)-4-[4-[[cyclohexylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 56747408) has the molecular formula C18H31N7O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (2S,4S)-4-[4-[[cyclohexylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[4-[[cyclohexylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide
PubChem CID56747408
Molecular FormulaC18H31N7O2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC Name(2S,4S)-4-[4-[[cyclohexylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)NC3CCCCC3)nn2)CN1
InChIInChI=1S/C18H31N7O2/c1-3-19-17(26)16-9-15(10-20-16)25-12-14(22-23-25)11-24(2)18(27)21-13-7-5-4-6-8-13/h12-13,15-16,20H,3-11H2,1-2H3,(H,19,26)(H,21,27)/t15-,16-/m0/s1
InChIKeyHODXZZYRXWOQHJ-HOTGVXAUSA-N
XLogP0.79
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-[[cyclohexylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[4-[[cyclohexylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide (CID 56747408) is (2S,4S)-4-[4-[[cyclohexylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[4-[[cyclohexylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[4-[[cyclohexylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)NC3CCCCC3)nn2)CN1.
What is the InChIKey of (2S,4S)-4-[4-[[cyclohexylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide?
The InChIKey is HODXZZYRXWOQHJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H31N7O2/c1-3-19-17(26)16-9-15(10-20-16)25-12-14(22-23-25)11-24(2)18(27)21-13-7-5-4-6-8-13/h12-13,15-16,20H,3-11H2,1-2H3,(H,19,26)(H,21,27)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-4-[4-[[cyclohexylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide?
(2S,4S)-4-[4-[[cyclohexylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-[[cyclohexylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56747408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).