(3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide

C17H32N2O2 — CID 87267020

IUPAC(3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide
SMILESC=C[C@H](CCCCC)NC(=O)CC(CC(N)=O)CC(C)C
InChIInChI=1S/C17H32N2O2/c1-5-7-8-9-15(6-2)19-17(21)12-14(10-13(3)4)11-16(18)20/h6,13-15H,2,5,7-12H2,1,3-4H3,(H2,18,20)(H,19,21)/t14?,15-/m1/s1
InChIKeyLCNVWJKATNETDO-YSSOQSIOSA-N
MW296.46 g/mol
LogP3.17
Rot. Bonds12

About (3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide

(3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide (PubChem CID 87267020) has the molecular formula C17H32N2O2 and a molecular weight of 296.46 g/mol. Its IUPAC name is (3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide.

Molecular Properties

Compound Name(3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide
PubChem CID87267020
Molecular FormulaC17H32N2O2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Name(3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide
SMILESC=C[C@H](CCCCC)NC(=O)CC(CC(N)=O)CC(C)C
InChIInChI=1S/C17H32N2O2/c1-5-7-8-9-15(6-2)19-17(21)12-14(10-13(3)4)11-16(18)20/h6,13-15H,2,5,7-12H2,1,3-4H3,(H2,18,20)(H,19,21)/t14?,15-/m1/s1
InChIKeyLCNVWJKATNETDO-YSSOQSIOSA-N
XLogP3.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide?
The IUPAC name of (3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide (CID 87267020) is (3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide.
What is the SMILES notation for (3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide?
The canonical SMILES for (3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide is C=C[C@H](CCCCC)NC(=O)CC(CC(N)=O)CC(C)C.
What is the InChIKey of (3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide?
The InChIKey is LCNVWJKATNETDO-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-5-7-8-9-15(6-2)19-17(21)12-14(10-13(3)4)11-16(18)20/h6,13-15H,2,5,7-12H2,1,3-4H3,(H2,18,20)(H,19,21)/t14?,15-/m1/s1.
What are the key properties of (3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide?
(3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide has a molecular weight of 296.46 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methylpropyl)-N'-[(3S)-oct-1-en-3-yl]pentanediamide is sourced from PubChem (CID 87267020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).