[8-[2-[4-[4-[6,8-bis(sulfanyl)octanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C37H60N2O7S2 — CID 144519365

About [8-[2-[4-[4-[6,8-bis(sulfanyl)octanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-[2-[4-[4-[6,8-bis(sulfanyl)octanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 144519365) has the molecular formula C37H60N2O7S2 and a molecular weight of 709.03 g/mol. Its IUPAC name is [8-[2-[4-[4-[6,8-bis(sulfanyl)octanoylamino]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-[6,8-bis(sulfanyl)octanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
• PubChem CID: 144519365
• Molecular Formula: C37H60N2O7S2
• Molecular Weight: 709.03 g/mol
• Exact Mass: 708.38
• IUPAC Name: [8-[2-[4-[4-[6,8-bis(sulfanyl)octanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCCCNC(=O)CCCCC(S)CCS)CC(=O)O3)C21
• InChI: InChI=1S/C37H60N2O7S2/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(48)16-19-47/h12-13,20,24-26,28-32,35,47-48H,5-11,14-19,21-23H2,1-4H3,(H,38,40)(H,39,43)
• InChIKey: OIOGOTDUPYTEPC-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 120.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.03
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [8-[2-[4-[4-[6,8-bis(sulfanyl)octanoylamino]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-[6,8-bis(sulfanyl)octanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 144519365) is [8-[2-[4-[4-[6,8-bis(sulfanyl)octanoylamino]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-[6,8-bis(sulfanyl)octanoylamino]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-[6,8-bis(sulfanyl)octanoylamino]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)CCCCC(S)CCS)CC(=O)O3)C21.

What is the InChIKey of [8-[2-[4-[4-[6,8-bis(sulfanyl)octanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?

The InChIKey is OIOGOTDUPYTEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N2O7S2/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(48)16-19-47/h12-13,20,24-26,28-32,35,47-48H,5-11,14-19,21-23H2,1-4H3,(H,38,40)(H,39,43).

What are the key properties of [8-[2-[4-[4-[6,8-bis(sulfanyl)octanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?

[8-[2-[4-[4-[6,8-bis(sulfanyl)octanoylamino]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 709.03 g/mol, XLogP of 7.00, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[2-[4-[4-[6,8-bis(sulfanyl)octanoylamino]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 144519365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).