2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate

C20H35N4O7S- — CID 140587524

IUPAC2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate
SMILESCCC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CC1(C)NC(=O)NC1=O
InChIInChI=1S/C20H36N4O7S/c1-8-13(9-12(2)14(25)22-19(5,6)11-32(29,30)31)15(26)23-18(3,4)10-20(7)16(27)21-17(28)24-20/h12-13H,8-11H2,1-7H3,(H,22,25)(H,23,26)(H,29,30,31)(H2,21,24,27,28)/p-1
InChIKeyVTORBDGWAFEFFA-UHFFFAOYSA-M
MW475.59 g/mol
LogP0.36
Rot. Bonds11

About 2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate

2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate (PubChem CID 140587524) has the molecular formula C20H35N4O7S- and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate.

Molecular Properties

Compound Name2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate
PubChem CID140587524
Molecular FormulaC20H35N4O7S-
Molecular Weight475.59 g/mol
Exact Mass475.22
IUPAC Name2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate
SMILESCCC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CC1(C)NC(=O)NC1=O
InChIInChI=1S/C20H36N4O7S/c1-8-13(9-12(2)14(25)22-19(5,6)11-32(29,30)31)15(26)23-18(3,4)10-20(7)16(27)21-17(28)24-20/h12-13H,8-11H2,1-7H3,(H,22,25)(H,23,26)(H,29,30,31)(H2,21,24,27,28)/p-1
InChIKeyVTORBDGWAFEFFA-UHFFFAOYSA-M
XLogP0.36
TPSA173.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 158726603
2-methyl-2-[[2-methyl-4,6-bis[(2-methyl-1-sulfopropan-2-yl)carbamoyl]octanoyl]amino]propane-1-sulfonic acid
CID 102423776
(4R)-2-ethyl-4-methyl-N,N'-bis(2-methylbutan-2-yl)pentanediamide
CID 90141607
N-[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]prop-2-enamide
CID 59054190
azanium 2-[[2-ethyl-4-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-2-methylpropane-1-sulfonate
CID 169424865
2-methylbutane;N-[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]formamide
CID 176553165
sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 157195245
disodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride
CID 161313267
2-[[3-(2,3-dimethoxypropylsulfanyl)-2-methylpropanoyl]amino]-2-methylpropane-1-sulfonate
CID 59816977
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
2-[[4-(tert-butylcarbamoyl)-6-hydroxy-2-(2-hydroxybutyl)octanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 58526093
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate?
The IUPAC name of 2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate (CID 140587524) is 2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate.
What is the SMILES notation for 2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate?
The canonical SMILES for 2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate is CCC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CC1(C)NC(=O)NC1=O.
What is the InChIKey of 2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate?
The InChIKey is VTORBDGWAFEFFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H36N4O7S/c1-8-13(9-12(2)14(25)22-19(5,6)11-32(29,30)31)15(26)23-18(3,4)10-20(7)16(27)21-17(28)24-20/h12-13H,8-11H2,1-7H3,(H,22,25)(H,23,26)(H,29,30,31)(H2,21,24,27,28)/p-1.
What are the key properties of 2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate?
2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate has a molecular weight of 475.59 g/mol, XLogP of 0.36, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-methyl-4-[[2-methyl-1-(4-methyl-2,5-dioxoimidazolidin-4-yl)propan-2-yl]carbamoyl]hexanoyl]amino]propane-1-sulfonate is sourced from PubChem (CID 140587524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).