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

C18H30N6O2 — CID 56747537

IUPAC(2S,4S)-4-[4-[(3-cyclohexylpropanoylamino)methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)CCC3CCCCC3)nn2)CN1
InChIInChI=1S/C18H30N6O2/c1-19-18(26)16-9-15(11-20-16)24-12-14(22-23-24)10-21-17(25)8-7-13-5-3-2-4-6-13/h12-13,15-16,20H,2-11H2,1H3,(H,19,26)(H,21,25)/t15-,16-/m0/s1
InChIKeyLJONDJBMPBEANE-HOTGVXAUSA-N
MW362.48 g/mol
LogP0.90
Rot. Bonds7

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

(2S,4S)-4-[4-[(3-cyclohexylpropanoylamino)methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56747537) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is (2S,4S)-4-[4-[(3-cyclohexylpropanoylamino)methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[4-[(3-cyclohexylpropanoylamino)methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56747537
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC Name(2S,4S)-4-[4-[(3-cyclohexylpropanoylamino)methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)CCC3CCCCC3)nn2)CN1
InChIInChI=1S/C18H30N6O2/c1-19-18(26)16-9-15(11-20-16)24-12-14(22-23-24)10-21-17(25)8-7-13-5-3-2-4-6-13/h12-13,15-16,20H,2-11H2,1H3,(H,19,26)(H,21,25)/t15-,16-/m0/s1
InChIKeyLJONDJBMPBEANE-HOTGVXAUSA-N
XLogP0.90
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 50.90
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-[(3-cyclohexylpropanoylamino)methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[4-[(3-cyclohexylpropanoylamino)methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 56747537) is (2S,4S)-4-[4-[(3-cyclohexylpropanoylamino)methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[4-[(3-cyclohexylpropanoylamino)methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[4-[(3-cyclohexylpropanoylamino)methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)CCC3CCCCC3)nn2)CN1.
What is the InChIKey of (2S,4S)-4-[4-[(3-cyclohexylpropanoylamino)methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is LJONDJBMPBEANE-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H30N6O2/c1-19-18(26)16-9-15(11-20-16)24-12-14(22-23-24)10-21-17(25)8-7-13-5-3-2-4-6-13/h12-13,15-16,20H,2-11H2,1H3,(H,19,26)(H,21,25)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-4-[4-[(3-cyclohexylpropanoylamino)methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-[4-[(3-cyclohexylpropanoylamino)methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 362.48 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-[(3-cyclohexylpropanoylamino)methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56747537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).