(1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide

C28H50N2O2 — CID 53243799

IUPAC(1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide
SMILESCCCCC/C=C/[C@@H]1[C@@H](C(=O)NCC(C)C)C=CC(CCCCC)[C@H]1C(=O)NCC(C)C
InChIInChI=1S/C28H50N2O2/c1-7-9-11-12-14-16-24-25(27(31)29-19-21(3)4)18-17-23(15-13-10-8-2)26(24)28(32)30-20-22(5)6/h14,16-18,21-26H,7-13,15,19-20H2,1-6H3,(H,29,31)(H,30,32)/b16-14+/t23?,24-,25+,26-/m1/s1
InChIKeyOFVMFFSQYHOXJH-MLTHRFLBSA-N
MW446.72 g/mol
LogP6.28
Rot. Bonds15

About (1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide

(1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide (PubChem CID 53243799) has the molecular formula C28H50N2O2 and a molecular weight of 446.72 g/mol. Its IUPAC name is (1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide
PubChem CID53243799
Molecular FormulaC28H50N2O2
Molecular Weight446.72 g/mol
Exact Mass446.39
IUPAC Name(1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide
SMILESCCCCC/C=C/[C@@H]1[C@@H](C(=O)NCC(C)C)C=CC(CCCCC)[C@H]1C(=O)NCC(C)C
InChIInChI=1S/C28H50N2O2/c1-7-9-11-12-14-16-24-25(27(31)29-19-21(3)4)18-17-23(15-13-10-8-2)26(24)28(32)30-20-22(5)6/h14,16-18,21-26H,7-13,15,19-20H2,1-6H3,(H,29,31)(H,30,32)/b16-14+/t23?,24-,25+,26-/m1/s1
InChIKeyOFVMFFSQYHOXJH-MLTHRFLBSA-N
XLogP6.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 56.28
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 (1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide?
The IUPAC name of (1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide (CID 53243799) is (1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide?
The canonical SMILES for (1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide is CCCCC/C=C/[C@@H]1[C@@H](C(=O)NCC(C)C)C=CC(CCCCC)[C@H]1C(=O)NCC(C)C.
What is the InChIKey of (1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide?
The InChIKey is OFVMFFSQYHOXJH-MLTHRFLBSA-N. The full InChI is InChI=1S/C28H50N2O2/c1-7-9-11-12-14-16-24-25(27(31)29-19-21(3)4)18-17-23(15-13-10-8-2)26(24)28(32)30-20-22(5)6/h14,16-18,21-26H,7-13,15,19-20H2,1-6H3,(H,29,31)(H,30,32)/b16-14+/t23?,24-,25+,26-/m1/s1.
What are the key properties of (1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide?
(1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide has a molecular weight of 446.72 g/mol, XLogP of 6.28, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R)-2-[(E)-hept-1-enyl]-1-N,3-N-bis(2-methylpropyl)-6-pentylcyclohex-4-ene-1,3-dicarboxamide is sourced from PubChem (CID 53243799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).