bis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid

C23H43N5O4S4 — CID 175182109

IUPACbis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid
SMILESCC(C)(C)C(CN(CC(NC(=O)N1CCSSCC1)C(C)(C)C)C(=O)O)NC(=O)N1CCSSCC1
InChIInChI=1S/C23H43N5O4S4/c1-22(2,3)17(24-19(29)26-7-11-33-34-12-8-26)15-28(21(31)32)16-18(23(4,5)6)25-20(30)27-9-13-35-36-14-10-27/h17-18H,7-16H2,1-6H3,(H,24,29)(H,25,30)(H,31,32)
InChIKeyFBYVVNBLDUNCCH-UHFFFAOYSA-N
MW581.90 g/mol
LogP4.61
Rot. Bonds6

About bis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid

bis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid (PubChem CID 175182109) has the molecular formula C23H43N5O4S4 and a molecular weight of 581.90 g/mol. Its IUPAC name is bis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid.

Molecular Properties

Compound Namebis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid
PubChem CID175182109
Molecular FormulaC23H43N5O4S4
Molecular Weight581.90 g/mol
Exact Mass581.22
IUPAC Namebis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid
SMILESCC(C)(C)C(CN(CC(NC(=O)N1CCSSCC1)C(C)(C)C)C(=O)O)NC(=O)N1CCSSCC1
InChIInChI=1S/C23H43N5O4S4/c1-22(2,3)17(24-19(29)26-7-11-33-34-12-8-26)15-28(21(31)32)16-18(23(4,5)6)25-20(30)27-9-13-35-36-14-10-27/h17-18H,7-16H2,1-6H3,(H,24,29)(H,25,30)(H,31,32)
InChIKeyFBYVVNBLDUNCCH-UHFFFAOYSA-N
XLogP4.61
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.90
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid?
The IUPAC name of bis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid (CID 175182109) is bis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid.
What is the SMILES notation for bis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid?
The canonical SMILES for bis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid is CC(C)(C)C(CN(CC(NC(=O)N1CCSSCC1)C(C)(C)C)C(=O)O)NC(=O)N1CCSSCC1.
What is the InChIKey of bis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid?
The InChIKey is FBYVVNBLDUNCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O4S4/c1-22(2,3)17(24-19(29)26-7-11-33-34-12-8-26)15-28(21(31)32)16-18(23(4,5)6)25-20(30)27-9-13-35-36-14-10-27/h17-18H,7-16H2,1-6H3,(H,24,29)(H,25,30)(H,31,32).
What are the key properties of bis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid?
bis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid has a molecular weight of 581.90 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1,2,5-dithiazepane-5-carbonylamino)-3,3-dimethylbutyl]carbamic acid is sourced from PubChem (CID 175182109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).