2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane

C29H55NO6S — CID 171558155

IUPAC2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane
SMILESCC.CCSC(C)(C)CC(C)(C(C)=O)C(=O)N(C)C(COCCC(=O)C(C)C)COCCC(=O)C(C)C
InChIInChI=1S/C27H49NO6S.C2H6/c1-11-35-26(7,8)18-27(9,21(6)29)25(32)28(10)22(16-33-14-12-23(30)19(2)3)17-34-15-13-24(31)20(4)5;1-2/h19-20,22H,11-18H2,1-10H3;1-2H3
InChIKeyZXDCRLMPWBYAKK-UHFFFAOYSA-N
MW545.83 g/mol
LogP5.62
Rot. Bonds19

About 2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane

2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane (PubChem CID 171558155) has the molecular formula C29H55NO6S and a molecular weight of 545.83 g/mol. Its IUPAC name is 2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane.

Molecular Properties

Compound Name2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane
PubChem CID171558155
Molecular FormulaC29H55NO6S
Molecular Weight545.83 g/mol
Exact Mass545.38
IUPAC Name2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane
SMILESCC.CCSC(C)(C)CC(C)(C(C)=O)C(=O)N(C)C(COCCC(=O)C(C)C)COCCC(=O)C(C)C
InChIInChI=1S/C27H49NO6S.C2H6/c1-11-35-26(7,8)18-27(9,21(6)29)25(32)28(10)22(16-33-14-12-23(30)19(2)3)17-34-15-13-24(31)20(4)5;1-2/h19-20,22H,11-18H2,1-10H3;1-2H3
InChIKeyZXDCRLMPWBYAKK-UHFFFAOYSA-N
XLogP5.62
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.83
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane?
The IUPAC name of 2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane (CID 171558155) is 2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane.
What is the SMILES notation for 2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane?
The canonical SMILES for 2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane is CC.CCSC(C)(C)CC(C)(C(C)=O)C(=O)N(C)C(COCCC(=O)C(C)C)COCCC(=O)C(C)C.
What is the InChIKey of 2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane?
The InChIKey is ZXDCRLMPWBYAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO6S.C2H6/c1-11-35-26(7,8)18-27(9,21(6)29)25(32)28(10)22(16-33-14-12-23(30)19(2)3)17-34-15-13-24(31)20(4)5;1-2/h19-20,22H,11-18H2,1-10H3;1-2H3.
What are the key properties of 2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane?
2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane has a molecular weight of 545.83 g/mol, XLogP of 5.62, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]-4-ethylsulfanyl-N,2,4-trimethylpentanamide;ethane is sourced from PubChem (CID 171558155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).