[8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C37H58N2O7S2 — CID 71511249

IUPAC[8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C37H58N2O7S2/c1-5-25(3)36(42)46-32-21-24(2)20-27-13-12-26(4)31(35(27)32)15-14-28-22-29(23-34(41)44-28)45-37(43)39-18-9-8-17-38-33(40)11-7-6-10-30-16-19-47-48-30/h12-13,20,24-26,28-32,35H,5-11,14-19,21-23H2,1-4H3,(H,38,40)(H,39,43)
InChIKeyFEMINGPQZLWQJB-UHFFFAOYSA-N
MW707.01 g/mol
LogP7.54
Rot. Bonds17

About [8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 71511249) has the molecular formula C37H58N2O7S2 and a molecular weight of 707.01 g/mol. Its IUPAC name is [8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID71511249
Molecular FormulaC37H58N2O7S2
Molecular Weight707.01 g/mol
Exact Mass706.37
IUPAC Name[8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C37H58N2O7S2/c1-5-25(3)36(42)46-32-21-24(2)20-27-13-12-26(4)31(35(27)32)15-14-28-22-29(23-34(41)44-28)45-37(43)39-18-9-8-17-38-33(40)11-7-6-10-30-16-19-47-48-30/h12-13,20,24-26,28-32,35H,5-11,14-19,21-23H2,1-4H3,(H,38,40)(H,39,43)
InChIKeyFEMINGPQZLWQJB-UHFFFAOYSA-N
XLogP7.54
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.01
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 71511249) is [8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21.
What is the InChIKey of [8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is FEMINGPQZLWQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N2O7S2/c1-5-25(3)36(42)46-32-21-24(2)20-27-13-12-26(4)31(35(27)32)15-14-28-22-29(23-34(41)44-28)45-37(43)39-18-9-8-17-38-33(40)11-7-6-10-30-16-19-47-48-30/h12-13,20,24-26,28-32,35H,5-11,14-19,21-23H2,1-4H3,(H,38,40)(H,39,43).
What are the key properties of [8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 707.01 g/mol, XLogP of 7.54, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[4-[4-[5-(dithiolan-3-yl)pentanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 71511249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).