N-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide

C21H36N2O3S2 — CID 89073722

IUPACN-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESC=CCC(NC(=O)CCCCNS(=O)(=O)C(C)C)/C(C)=C\CC1CC(C)=CS1
InChIInChI=1S/C21H36N2O3S2/c1-6-9-20(18(5)11-12-19-14-17(4)15-27-19)23-21(24)10-7-8-13-22-28(25,26)16(2)3/h6,11,15-16,19-20,22H,1,7-10,12-14H2,2-5H3,(H,23,24)/b18-11-
InChIKeyOHWYOTTYXLYXFO-WQRHYEAKSA-N
MW428.66 g/mol
LogP4.29
Rot. Bonds13

About N-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide

N-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide (PubChem CID 89073722) has the molecular formula C21H36N2O3S2 and a molecular weight of 428.66 g/mol. Its IUPAC name is N-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide
PubChem CID89073722
Molecular FormulaC21H36N2O3S2
Molecular Weight428.66 g/mol
Exact Mass428.22
IUPAC NameN-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESC=CCC(NC(=O)CCCCNS(=O)(=O)C(C)C)/C(C)=C\CC1CC(C)=CS1
InChIInChI=1S/C21H36N2O3S2/c1-6-9-20(18(5)11-12-19-14-17(4)15-27-19)23-21(24)10-7-8-13-22-28(25,26)16(2)3/h6,11,15-16,19-20,22H,1,7-10,12-14H2,2-5H3,(H,23,24)/b18-11-
InChIKeyOHWYOTTYXLYXFO-WQRHYEAKSA-N
XLogP4.29
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.66
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,5-trimethyl-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]benzamide
CID 20631001
N-[4-(2,6-dimethylmorpholin-4-yl)-3-methylphenyl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 20630093
N-(4-butoxy-2-nitrosophenyl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 88974567
N-(4-butylphenyl)-6-(propan-2-ylsulfonylamino)hexanamide
CID 20630493
N-(1-hydroxyethyl)dodecanamide;sulfuric acid
CID 23284079
N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide
CID 70938938
N-propan-2-yl-2-(propan-2-ylsulfonylamino)acetamide
CID 47371491
N-methyl-N-[4-[5-(propan-2-ylsulfonylamino)pentylamino]phenyl]acetamide
CID 70939605
2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid
CID 106340387
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
CID 30381788
N-(1-hydroxyethyl)-6-(prop-2-enoylamino)hexanamide
CID 174411041
methyl 2-(pentylamino)pent-4-enoate
CID 135182519

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The IUPAC name of N-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide (CID 89073722) is N-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for N-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The canonical SMILES for N-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide is C=CCC(NC(=O)CCCCNS(=O)(=O)C(C)C)/C(C)=C\CC1CC(C)=CS1.
What is the InChIKey of N-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
The InChIKey is OHWYOTTYXLYXFO-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H36N2O3S2/c1-6-9-20(18(5)11-12-19-14-17(4)15-27-19)23-21(24)10-7-8-13-22-28(25,26)16(2)3/h6,11,15-16,19-20,22H,1,7-10,12-14H2,2-5H3,(H,23,24)/b18-11-.
What are the key properties of N-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide?
N-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide has a molecular weight of 428.66 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-methyl-7-(4-methyl-2,3-dihydrothiophen-2-yl)hepta-1,5-dien-4-yl]-5-(propan-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 89073722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).