2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide

C35H58N4O7S — CID 54193568

IUPAC2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCCCCCCCCCCOS(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)NC(C)(C)C2=O)c1
InChIInChI=1S/C35H58N4O7S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-46-47(44)38-26-22-23-28(45-7)27(25-26)36-31(41)29(30(40)34(2,3)4)39-32(42)35(5,6)37-33(39)43/h22-23,25,29,38H,8-21,24H2,1-7H3,(H,36,41)(H,37,43)
InChIKeyLIICUNGEOZMIDC-UHFFFAOYSA-N
MW678.94 g/mol
LogP7.44
Rot. Bonds23

About 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide

2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 54193568) has the molecular formula C35H58N4O7S and a molecular weight of 678.94 g/mol. Its IUPAC name is 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound Name2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide
PubChem CID54193568
Molecular FormulaC35H58N4O7S
Molecular Weight678.94 g/mol
Exact Mass678.40
IUPAC Name2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCCCCCCCCCCCCCCCCOS(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)NC(C)(C)C2=O)c1
InChIInChI=1S/C35H58N4O7S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-46-47(44)38-26-22-23-28(45-7)27(25-26)36-31(41)29(30(40)34(2,3)4)39-32(42)35(5,6)37-33(39)43/h22-23,25,29,38H,8-21,24H2,1-7H3,(H,36,41)(H,37,43)
InChIKeyLIICUNGEOZMIDC-UHFFFAOYSA-N
XLogP7.44
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.94
LogP ≤ 57.44
H-Bond Donors ≤ 53
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'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide (CID 54193568) is 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide is CCCCCCCCCCCCCCCCOS(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)NC(C)(C)C2=O)c1.
What is the InChIKey of 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide?
The InChIKey is LIICUNGEOZMIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N4O7S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-46-47(44)38-26-22-23-28(45-7)27(25-26)36-31(41)29(30(40)34(2,3)4)39-32(42)35(5,6)37-33(39)43/h22-23,25,29,38H,8-21,24H2,1-7H3,(H,36,41)(H,37,43).
What are the key properties of 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide?
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 678.94 g/mol, XLogP of 7.44, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-(hexadecoxysulfinylamino)-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 54193568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).