N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide

C22H40N2O3S — CID 89256521

IUPACN-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC/C(C)=C\C=C(/C)C/C=C\C(CC)NC(=O)CCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C22H40N2O3S/c1-7-19(5)15-16-20(6)12-11-13-21(8-2)24-22(25)14-9-10-17-23-28(26,27)18(3)4/h11,13,15-16,18,21,23H,7-10,12,14,17H2,1-6H3,(H,24,25)/b13-11-,19-15-,20-16+
InChIKeyTURCEVPLUMTIGG-OVFUERAYSA-N
MW412.64 g/mol
LogP4.63
Rot. Bonds14

About N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide

N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide (PubChem CID 89256521) has the molecular formula C22H40N2O3S and a molecular weight of 412.64 g/mol. Its IUPAC name is N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide
PubChem CID89256521
Molecular FormulaC22H40N2O3S
Molecular Weight412.64 g/mol
Exact Mass412.28
IUPAC NameN-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC/C(C)=C\C=C(/C)C/C=C\C(CC)NC(=O)CCCCNS(=O)(=O)C(C)C
InChIInChI=1S/C22H40N2O3S/c1-7-19(5)15-16-20(6)12-11-13-21(8-2)24-22(25)14-9-10-17-23-28(26,27)18(3)4/h11,13,15-16,18,21,23H,7-10,12,14,17H2,1-6H3,(H,24,25)/b13-11-,19-15-,20-16+
InChIKeyTURCEVPLUMTIGG-OVFUERAYSA-N
XLogP4.63
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.64
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide
CID 70974370
N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 70974371
N-[(1R)-3,4-difluorocyclohex-2-en-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040358
4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide
CID 71040482
N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040487
5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide
CID 71040541
N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 89074094
5-(propan-2-ylsulfonylamino)-N-[(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-yl]pentanamide
CID 89214862
4-(aminosulfonyl)-N-(1-cyclohex-1-en-1-ylethyl)butanamide
CID 56754408
N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 70892482
N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 70892599
(4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
CID 71040359

Frequently Asked Questions

What is the IUPAC name of N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The IUPAC name of N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide (CID 89256521) is N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The canonical SMILES for N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide is CC/C(C)=C\C=C(/C)C/C=C\C(CC)NC(=O)CCCCNS(=O)(=O)C(C)C.
What is the InChIKey of N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The InChIKey is TURCEVPLUMTIGG-OVFUERAYSA-N. The full InChI is InChI=1S/C22H40N2O3S/c1-7-19(5)15-16-20(6)12-11-13-21(8-2)24-22(25)14-9-10-17-23-28(26,27)18(3)4/h11,13,15-16,18,21,23H,7-10,12,14,17H2,1-6H3,(H,24,25)/b13-11-,19-15-,20-16+.
What are the key properties of N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide has a molecular weight of 412.64 g/mol, XLogP of 4.63, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z,7E,9Z)-7,10-dimethyldodeca-4,7,9-trien-3-yl]-5-(propan-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 89256521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).