2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide

C26H36Cl2N2O4S — CID 70049495

IUPAC2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide
SMILESCCCCC(NCC(CC(C)C)NC(=O)COc1ccc(Cl)cc1Cl)C(=O)CSCc1ccco1
InChIInChI=1S/C26H36Cl2N2O4S/c1-4-5-8-23(24(31)17-35-16-21-7-6-11-33-21)29-14-20(12-18(2)3)30-26(32)15-34-25-10-9-19(27)13-22(25)28/h6-7,9-11,13,18,20,23,29H,4-5,8,12,14-17H2,1-3H3,(H,30,32)
InChIKeyPRYBVWYNPBXYPO-UHFFFAOYSA-N
MW543.56 g/mol
LogP6.15
Rot. Bonds17

About 2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide

2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide (PubChem CID 70049495) has the molecular formula C26H36Cl2N2O4S and a molecular weight of 543.56 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide
PubChem CID70049495
Molecular FormulaC26H36Cl2N2O4S
Molecular Weight543.56 g/mol
Exact Mass542.18
IUPAC Name2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide
SMILESCCCCC(NCC(CC(C)C)NC(=O)COc1ccc(Cl)cc1Cl)C(=O)CSCc1ccco1
InChIInChI=1S/C26H36Cl2N2O4S/c1-4-5-8-23(24(31)17-35-16-21-7-6-11-33-21)29-14-20(12-18(2)3)30-26(32)15-34-25-10-9-19(27)13-22(25)28/h6-7,9-11,13,18,20,23,29H,4-5,8,12,14-17H2,1-3H3,(H,30,32)
InChIKeyPRYBVWYNPBXYPO-UHFFFAOYSA-N
XLogP6.15
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
(4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70050232
N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-2-phenoxyacetamide
CID 15287855
(2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941248
N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
CID 18941306
N-(1-aminohexan-2-yl)-2-(2,4-dichlorophenoxy)acetamide;hydrochloride
CID 119664799
tert-butyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70050112
benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70047343
N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide
CID 70052597
benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70051326

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide (CID 70049495) is 2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide is CCCCC(NCC(CC(C)C)NC(=O)COc1ccc(Cl)cc1Cl)C(=O)CSCc1ccco1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide?
The InChIKey is PRYBVWYNPBXYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2N2O4S/c1-4-5-8-23(24(31)17-35-16-21-7-6-11-33-21)29-14-20(12-18(2)3)30-26(32)15-34-25-10-9-19(27)13-22(25)28/h6-7,9-11,13,18,20,23,29H,4-5,8,12,14-17H2,1-3H3,(H,30,32).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide?
2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide has a molecular weight of 543.56 g/mol, XLogP of 6.15, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide is sourced from PubChem (CID 70049495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).