[3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate

C23H35NO6S2 — CID 118303384

IUPAC[3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate
SMILESCC(OC(=O)CCCCC1CCSS1)OC(=O)NC(C)C(C)COC(=O)C1=CCCC=C1
InChIInChI=1S/C23H35NO6S2/c1-16(15-28-22(26)19-9-5-4-6-10-19)17(2)24-23(27)30-18(3)29-21(25)12-8-7-11-20-13-14-31-32-20/h5,9-10,16-18,20H,4,6-8,11-15H2,1-3H3,(H,24,27)
InChIKeyDJGZQAKJVVZZMI-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.16
Rot. Bonds12

About [3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate

[3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate (PubChem CID 118303384) has the molecular formula C23H35NO6S2 and a molecular weight of 485.67 g/mol. Its IUPAC name is [3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name[3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate
PubChem CID118303384
Molecular FormulaC23H35NO6S2
Molecular Weight485.67 g/mol
Exact Mass485.19
IUPAC Name[3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate
SMILESCC(OC(=O)CCCCC1CCSS1)OC(=O)NC(C)C(C)COC(=O)C1=CCCC=C1
InChIInChI=1S/C23H35NO6S2/c1-16(15-28-22(26)19-9-5-4-6-10-19)17(2)24-23(27)30-18(3)29-21(25)12-8-7-11-20-13-14-31-32-20/h5,9-10,16-18,20H,4,6-8,11-15H2,1-3H3,(H,24,27)
InChIKeyDJGZQAKJVVZZMI-UHFFFAOYSA-N
XLogP5.16
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 160981270
1-[(2,2-dimethyl-4-oxothietan-3-yl)carbamoyloxy]ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 129028519
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883461
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883150
3-O-[1-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
CID 129028520
3-O-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethyl] 4-O-methyl 5,5-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
CID 129028518
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
methyl 5-[(2R)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7963151

Frequently Asked Questions

What is the IUPAC name of [3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of [3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate (CID 118303384) is [3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for [3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for [3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate is CC(OC(=O)CCCCC1CCSS1)OC(=O)NC(C)C(C)COC(=O)C1=CCCC=C1.
What is the InChIKey of [3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is DJGZQAKJVVZZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6S2/c1-16(15-28-22(26)19-9-5-4-6-10-19)17(2)24-23(27)30-18(3)29-21(25)12-8-7-11-20-13-14-31-32-20/h5,9-10,16-18,20H,4,6-8,11-15H2,1-3H3,(H,24,27).
What are the key properties of [3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate?
[3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 485.67 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxycarbonylamino]-2-methylbutyl] cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 118303384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).