2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate

C27H50N2O5S2 — CID 58493110

IUPAC2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate
SMILESCCCC(CCC)C(=O)NCCCC(=O)OCCSSCCOC(=O)NCC1(CCC)CCCCC1
InChIInChI=1S/C27H50N2O5S2/c1-4-11-23(12-5-2)25(31)28-17-10-13-24(30)33-18-20-35-36-21-19-34-26(32)29-22-27(14-6-3)15-8-7-9-16-27/h23H,4-22H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyDZCSDKTWKPOMPG-UHFFFAOYSA-N
MW546.84 g/mol
LogP6.50
Rot. Bonds20

About 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate

2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate (PubChem CID 58493110) has the molecular formula C27H50N2O5S2 and a molecular weight of 546.84 g/mol. Its IUPAC name is 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate.

Molecular Properties

Compound Name2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate
PubChem CID58493110
Molecular FormulaC27H50N2O5S2
Molecular Weight546.84 g/mol
Exact Mass546.32
IUPAC Name2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate
SMILESCCCC(CCC)C(=O)NCCCC(=O)OCCSSCCOC(=O)NCC1(CCC)CCCCC1
InChIInChI=1S/C27H50N2O5S2/c1-4-11-23(12-5-2)25(31)28-17-10-13-24(30)33-18-20-35-36-21-19-34-26(32)29-22-27(14-6-3)15-8-7-9-16-27/h23H,4-22H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyDZCSDKTWKPOMPG-UHFFFAOYSA-N
XLogP6.50
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate?
The IUPAC name of 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate (CID 58493110) is 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate.
What is the SMILES notation for 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate?
The canonical SMILES for 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate is CCCC(CCC)C(=O)NCCCC(=O)OCCSSCCOC(=O)NCC1(CCC)CCCCC1.
What is the InChIKey of 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate?
The InChIKey is DZCSDKTWKPOMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O5S2/c1-4-11-23(12-5-2)25(31)28-17-10-13-24(30)33-18-20-35-36-21-19-34-26(32)29-22-27(14-6-3)15-8-7-9-16-27/h23H,4-22H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate?
2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate has a molecular weight of 546.84 g/mol, XLogP of 6.50, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate is sourced from PubChem (CID 58493110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).