N-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide

C29H42N2O4S — CID 70051706

IUPACN-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide
SMILESCC(CCCNC(CC1CCCCC1)C(=O)CSCc1ccco1)N(C)C(=O)COc1ccccc1
InChIInChI=1S/C29H42N2O4S/c1-23(31(2)29(33)20-35-25-14-7-4-8-15-25)11-9-17-30-27(19-24-12-5-3-6-13-24)28(32)22-36-21-26-16-10-18-34-26/h4,7-8,10,14-16,18,23-24,27,30H,3,5-6,9,11-13,17,19-22H2,1-2H3
InChIKeyLBQAKNLPEZVBRJ-UHFFFAOYSA-N
MW514.73 g/mol
LogP5.72
Rot. Bonds16

About N-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide

N-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide (PubChem CID 70051706) has the molecular formula C29H42N2O4S and a molecular weight of 514.73 g/mol. Its IUPAC name is N-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide
PubChem CID70051706
Molecular FormulaC29H42N2O4S
Molecular Weight514.73 g/mol
Exact Mass514.29
IUPAC NameN-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide
SMILESCC(CCCNC(CC1CCCCC1)C(=O)CSCc1ccco1)N(C)C(=O)COc1ccccc1
InChIInChI=1S/C29H42N2O4S/c1-23(31(2)29(33)20-35-25-14-7-4-8-15-25)11-9-17-30-27(19-24-12-5-3-6-13-24)28(32)22-36-21-26-16-10-18-34-26/h4,7-8,10,14-16,18,23-24,27,30H,3,5-6,9,11-13,17,19-22H2,1-2H3
InChIKeyLBQAKNLPEZVBRJ-UHFFFAOYSA-N
XLogP5.72
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.73
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide
CID 70052597
N-[5-[[1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide
CID 70051105
N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-2-phenoxyacetamide
CID 15287855
benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 18941184
cycloheptylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941346
N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
CID 18941306
N-(cyclohexylmethyl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780967
N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide
CID 70090348
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide
CID 54247406
N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide
CID 70050903
tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate
CID 54324420
benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941303

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide?
The IUPAC name of N-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide (CID 70051706) is N-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide.
What is the SMILES notation for N-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide?
The canonical SMILES for N-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide is CC(CCCNC(CC1CCCCC1)C(=O)CSCc1ccco1)N(C)C(=O)COc1ccccc1.
What is the InChIKey of N-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide?
The InChIKey is LBQAKNLPEZVBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4S/c1-23(31(2)29(33)20-35-25-14-7-4-8-15-25)11-9-17-30-27(19-24-12-5-3-6-13-24)28(32)22-36-21-26-16-10-18-34-26/h4,7-8,10,14-16,18,23-24,27,30H,3,5-6,9,11-13,17,19-22H2,1-2H3.
What are the key properties of N-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide?
N-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide has a molecular weight of 514.73 g/mol, XLogP of 5.72, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-cyclohexyl-4-(furan-2-ylmethylsulfanyl)-3-oxobutan-2-yl]amino]pentan-2-yl]-N-methyl-2-phenoxyacetamide is sourced from PubChem (CID 70051706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).