5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid

C26H45NO9S — CID 147726511

IUPAC5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid
SMILESCC(C)NC(=O)C(CC(CC(C)C(=O)O)C(=O)O)CC(CC(SC(C)(C)CC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C26H45NO9S/c1-14(2)27-20(28)16(10-17(22(31)32)9-15(3)21(29)30)11-18(23(33)34)12-19(24(35)36)37-26(7,8)13-25(4,5)6/h14-19H,9-13H2,1-8H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyGXPFDBZEEXRDAE-UHFFFAOYSA-N
MW547.71 g/mol
LogP4.21
Rot. Bonds17

About 5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid

5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid (PubChem CID 147726511) has the molecular formula C26H45NO9S and a molecular weight of 547.71 g/mol. Its IUPAC name is 5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid.

Molecular Properties

Compound Name5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid
PubChem CID147726511
Molecular FormulaC26H45NO9S
Molecular Weight547.71 g/mol
Exact Mass547.28
IUPAC Name5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid
SMILESCC(C)NC(=O)C(CC(CC(C)C(=O)O)C(=O)O)CC(CC(SC(C)(C)CC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C26H45NO9S/c1-14(2)27-20(28)16(10-17(22(31)32)9-15(3)21(29)30)11-18(23(33)34)12-19(24(35)36)37-26(7,8)13-25(4,5)6/h14-19H,9-13H2,1-8H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyGXPFDBZEEXRDAE-UHFFFAOYSA-N
XLogP4.21
TPSA178.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.71
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid?
The IUPAC name of 5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid (CID 147726511) is 5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid.
What is the SMILES notation for 5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid?
The canonical SMILES for 5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid is CC(C)NC(=O)C(CC(CC(C)C(=O)O)C(=O)O)CC(CC(SC(C)(C)CC(C)(C)C)C(=O)O)C(=O)O.
What is the InChIKey of 5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid?
The InChIKey is GXPFDBZEEXRDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO9S/c1-14(2)27-20(28)16(10-17(22(31)32)9-15(3)21(29)30)11-18(23(33)34)12-19(24(35)36)37-26(7,8)13-25(4,5)6/h14-19H,9-13H2,1-8H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid?
5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid has a molecular weight of 547.71 g/mol, XLogP of 4.21, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylcarbamoyl)-1-(2,4,4-trimethylpentan-2-ylsulfanyl)decane-1,3,7,9-tetracarboxylic acid is sourced from PubChem (CID 147726511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).