[6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid

C28H53IN4O9S2 — CID 172581093

IUPAC[6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid
SMILESCCC(C)(CCCCCNC(=O)OO)NC(=O)SCCOCCOCCSC(=O)NCCCCCCC(C)(C)NC(=O)OI
InChIInChI=1S/C28H53IN4O9S2/c1-5-28(4,14-10-8-12-15-30-23(34)42-38)33-26(37)44-22-20-40-18-17-39-19-21-43-25(36)31-16-11-7-6-9-13-27(2,3)32-24(35)41-29/h38H,5-22H2,1-4H3,(H,30,34)(H,31,36)(H,32,35)(H,33,37)
InChIKeyVZDXPNSVDRFCFE-UHFFFAOYSA-N
MW780.79 g/mol
LogP6.64
Rot. Bonds25

About [6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid

[6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid (PubChem CID 172581093) has the molecular formula C28H53IN4O9S2 and a molecular weight of 780.79 g/mol. Its IUPAC name is [6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid.

Molecular Properties

Compound Name[6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid
PubChem CID172581093
Molecular FormulaC28H53IN4O9S2
Molecular Weight780.79 g/mol
Exact Mass780.23
IUPAC Name[6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid
SMILESCCC(C)(CCCCCNC(=O)OO)NC(=O)SCCOCCOCCSC(=O)NCCCCCCC(C)(C)NC(=O)OI
InChIInChI=1S/C28H53IN4O9S2/c1-5-28(4,14-10-8-12-15-30-23(34)42-38)33-26(37)44-22-20-40-18-17-39-19-21-43-25(36)31-16-11-7-6-9-13-27(2,3)32-24(35)41-29/h38H,5-22H2,1-4H3,(H,30,34)(H,31,36)(H,32,35)(H,33,37)
InChIKeyVZDXPNSVDRFCFE-UHFFFAOYSA-N
XLogP6.64
TPSA173.55 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.79
LogP ≤ 56.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid 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

S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate
CID 139241416
nonylcarbamoperoxoic acid
CID 140999734
methyl N-[4-(2-methylbutan-2-ylamino)butyl]carbamate;hydrochloride
CID 117068026
tert-butyl N-[5-[2-[2-[5-(cyclohexanecarbonylamino)pentoxy]ethoxy]ethoxy]pentyl]carbamate
CID 142616129
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
tert-butyl N-[4-(2-methoxyethoxy)butyl]carbamate
CID 58725633
2-[2-(2-aminoethoxy)ethoxy]-N-hexylacetamide
CID 144607638
2-[2-(2-methoxyethoxy)ethoxy]-N-[6-[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexyldisulfanyl]hexyl]acetamide
CID 15499688
1-[2-[2-(2-methylbutan-2-ylamino)ethoxy]ethoxy]pentan-2-one
CID 166946062
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate
CID 167520638

Frequently Asked Questions

What is the IUPAC name of [6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid?
The IUPAC name of [6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid (CID 172581093) is [6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid.
What is the SMILES notation for [6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid?
The canonical SMILES for [6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid is CCC(C)(CCCCCNC(=O)OO)NC(=O)SCCOCCOCCSC(=O)NCCCCCCC(C)(C)NC(=O)OI.
What is the InChIKey of [6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid?
The InChIKey is VZDXPNSVDRFCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53IN4O9S2/c1-5-28(4,14-10-8-12-15-30-23(34)42-38)33-26(37)44-22-20-40-18-17-39-19-21-43-25(36)31-16-11-7-6-9-13-27(2,3)32-24(35)41-29/h38H,5-22H2,1-4H3,(H,30,34)(H,31,36)(H,32,35)(H,33,37).
What are the key properties of [6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid?
[6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid has a molecular weight of 780.79 g/mol, XLogP of 6.64, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid is sourced from PubChem (CID 172581093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).