[2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate

C29H50N2O8S4 — CID 167104234

IUPAC[2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate
SMILESO=C(CCS)CCC(COC(=O)CCS)(COC(=O)CCS)C(=O)NCCSCCCNC(=O)OC1CCCCCCC1
InChIInChI=1S/C29H50N2O8S4/c32-23(10-16-40)9-13-29(21-37-25(33)11-17-41,22-38-26(34)12-18-42)27(35)30-15-20-43-19-6-14-31-28(36)39-24-7-4-2-1-3-5-8-24/h24,40-42H,1-22H2,(H,30,35)(H,31,36)
InChIKeyRHYYJQFOHCYKCZ-UHFFFAOYSA-N
MW682.99 g/mol
LogP4.45
Rot. Bonds22

About [2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate

[2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate (PubChem CID 167104234) has the molecular formula C29H50N2O8S4 and a molecular weight of 682.99 g/mol. Its IUPAC name is [2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate
PubChem CID167104234
Molecular FormulaC29H50N2O8S4
Molecular Weight682.99 g/mol
Exact Mass682.25
IUPAC Name[2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate
SMILESO=C(CCS)CCC(COC(=O)CCS)(COC(=O)CCS)C(=O)NCCSCCCNC(=O)OC1CCCCCCC1
InChIInChI=1S/C29H50N2O8S4/c32-23(10-16-40)9-13-29(21-37-25(33)11-17-41,22-38-26(34)12-18-42)27(35)30-15-20-43-19-6-14-31-28(36)39-24-7-4-2-1-3-5-8-24/h24,40-42H,1-22H2,(H,30,35)(H,31,36)
InChIKeyRHYYJQFOHCYKCZ-UHFFFAOYSA-N
XLogP4.45
TPSA137.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.99
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl N-(3-propylsulfanylpropyl)carbamate
CID 141077176
cyclopentyl N-[4-(cyclopropylamino)-4-oxobutyl]carbamate
CID 112738847
cyclohexyl 3-(3-trimethoxysilylpropylsulfanyl)propanoate
CID 59305917
cyclohexyl N-ethylcarbamate
CID 22978796
cyclohexyl N-aminocarbamate;dihydrochloride
CID 174604488
cyclopentyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
CID 112738846
cyclobutyl N-(4-methylpentyl)carbamate
CID 164797189
cyclopropyl N-butylcarbamate
CID 165447718
[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 101353625
[(3S)-piperidin-3-yl] N-butylcarbamate
CID 79346387
piperidin-3-yl N-butylcarbamate
CID 68747208
cyclopropyl N-(2-aminoethyl)carbamate
CID 105428634

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate?
The IUPAC name of [2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate (CID 167104234) is [2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate.
What is the SMILES notation for [2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate?
The canonical SMILES for [2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate is O=C(CCS)CCC(COC(=O)CCS)(COC(=O)CCS)C(=O)NCCSCCCNC(=O)OC1CCCCCCC1.
What is the InChIKey of [2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate?
The InChIKey is RHYYJQFOHCYKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O8S4/c32-23(10-16-40)9-13-29(21-37-25(33)11-17-41,22-38-26(34)12-18-42)27(35)30-15-20-43-19-6-14-31-28(36)39-24-7-4-2-1-3-5-8-24/h24,40-42H,1-22H2,(H,30,35)(H,31,36).
What are the key properties of [2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate?
[2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate has a molecular weight of 682.99 g/mol, XLogP of 4.45, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-(cyclooctyloxycarbonylamino)propylsulfanyl]ethylcarbamoyl]-5-oxo-7-sulfanyl-2-(3-sulfanylpropanoyloxymethyl)heptyl] 3-sulfanylpropanoate is sourced from PubChem (CID 167104234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).