N-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide

C26H36N2O7S — CID 54142531

IUPACN-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide
SMILESCCCC[C@H](NC(=O)CCCCNC(=O)COc1ccc(C)cc1)C(=O)CS(=O)(=O)Cc1ccco1
InChIInChI=1S/C26H36N2O7S/c1-3-4-9-23(24(29)19-36(32,33)18-22-8-7-16-34-22)28-25(30)10-5-6-15-27-26(31)17-35-21-13-11-20(2)12-14-21/h7-8,11-14,16,23H,3-6,9-10,15,17-19H2,1-2H3,(H,27,31)(H,28,30)/t23-/m0/s1
InChIKeyOCBOYCHDSOWJPE-QHCPKHFHSA-N
MW520.65 g/mol
LogP3.11
Rot. Bonds17

About N-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide

N-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide (PubChem CID 54142531) has the molecular formula C26H36N2O7S and a molecular weight of 520.65 g/mol. Its IUPAC name is N-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide.

Molecular Properties

Compound NameN-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide
PubChem CID54142531
Molecular FormulaC26H36N2O7S
Molecular Weight520.65 g/mol
Exact Mass520.22
IUPAC NameN-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide
SMILESCCCC[C@H](NC(=O)CCCCNC(=O)COc1ccc(C)cc1)C(=O)CS(=O)(=O)Cc1ccco1
InChIInChI=1S/C26H36N2O7S/c1-3-4-9-23(24(29)19-36(32,33)18-22-8-7-16-34-22)28-25(30)10-5-6-15-27-26(31)17-35-21-13-11-20(2)12-14-21/h7-8,11-14,16,23H,3-6,9-10,15,17-19H2,1-2H3,(H,27,31)(H,28,30)/t23-/m0/s1
InChIKeyOCBOYCHDSOWJPE-QHCPKHFHSA-N
XLogP3.11
TPSA131.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(furan-2-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 110733528
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
(2S)-N-(furan-2-ylmethyl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanamide
CID 110348322
N-[2-(furan-2-yl)ethyl]-2-(3-methylphenoxy)acetamide
CID 110733552
N-[2-[butyl(methylsulfonyl)amino]ethyl]-2-(4-methylphenoxy)acetamide
CID 113065381
2-[4-[(2,5-dimethylphenyl)sulfamoyl]phenoxy]-N-(furan-2-ylmethyl)acetamide
CID 1260914
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide
CID 54247406
N-hexadecyl-2-(3-methylphenoxy)acetamide
CID 3324097
ethyl 2-(furan-2-ylmethylsulfonyl)acetate
CID 15626811
N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
CID 86923016
N-butyl-2-(4-propoxyphenoxy)acetamide
CID 112775304

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide?
The IUPAC name of N-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide (CID 54142531) is N-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide.
What is the SMILES notation for N-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide?
The canonical SMILES for N-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide is CCCC[C@H](NC(=O)CCCCNC(=O)COc1ccc(C)cc1)C(=O)CS(=O)(=O)Cc1ccco1.
What is the InChIKey of N-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide?
The InChIKey is OCBOYCHDSOWJPE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36N2O7S/c1-3-4-9-23(24(29)19-36(32,33)18-22-8-7-16-34-22)28-25(30)10-5-6-15-27-26(31)17-35-21-13-11-20(2)12-14-21/h7-8,11-14,16,23H,3-6,9-10,15,17-19H2,1-2H3,(H,27,31)(H,28,30)/t23-/m0/s1.
What are the key properties of N-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide?
N-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide has a molecular weight of 520.65 g/mol, XLogP of 3.11, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(furan-2-ylmethylsulfonyl)-2-oxoheptan-3-yl]-5-[[2-(4-methylphenoxy)acetyl]amino]pentanamide is sourced from PubChem (CID 54142531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).