2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid

C25H43NO7S2 — CID 58607975

IUPAC2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid
SMILESCCCC(CCC)C(=O)CCC(=O)OCCSSCCOC(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C25H43NO7S2/c1-3-8-20(9-4-2)21(27)10-11-23(30)32-14-16-34-35-17-15-33-24(31)26-19-25(18-22(28)29)12-6-5-7-13-25/h20H,3-19H2,1-2H3,(H,26,31)(H,28,29)
InChIKeyAYTKVEZAXNKFGI-UHFFFAOYSA-N
MW533.75 g/mol
LogP5.63
Rot. Bonds19

About 2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid

2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid (PubChem CID 58607975) has the molecular formula C25H43NO7S2 and a molecular weight of 533.75 g/mol. Its IUPAC name is 2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid
PubChem CID58607975
Molecular FormulaC25H43NO7S2
Molecular Weight533.75 g/mol
Exact Mass533.25
IUPAC Name2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid
SMILESCCCC(CCC)C(=O)CCC(=O)OCCSSCCOC(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C25H43NO7S2/c1-3-8-20(9-4-2)21(27)10-11-23(30)32-14-16-34-35-17-15-33-24(31)26-19-25(18-22(28)29)12-6-5-7-13-25/h20H,3-19H2,1-2H3,(H,26,31)(H,28,29)
InChIKeyAYTKVEZAXNKFGI-UHFFFAOYSA-N
XLogP5.63
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.75
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91170638
2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate
CID 58493110
2-[1-[(2-propylpentanoylamino)methyl]cyclohexyl]acetic acid
CID 82984628
methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate
CID 58492937
2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91438858
2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate
CID 11689715
carbon dioxide;2-[2-[3-(1-methylcyclohexyl)propanoyloxy]ethyldisulfanyl]ethyl 2-propylpentanoate
CID 123473532
2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 10132201
2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid
CID 89001347
2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetic acid
CID 71030728
2-[1-[(3-propoxypropanoylamino)methyl]cyclobutyl]acetic acid
CID 81164500
2-[1-[[[(2R)-4-methyl-3-oxopentan-2-yl]oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 66863907

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid (CID 58607975) is 2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid is CCCC(CCC)C(=O)CCC(=O)OCCSSCCOC(=O)NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
The InChIKey is AYTKVEZAXNKFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO7S2/c1-3-8-20(9-4-2)21(27)10-11-23(30)32-14-16-34-35-17-15-33-24(31)26-19-25(18-22(28)29)12-6-5-7-13-25/h20H,3-19H2,1-2H3,(H,26,31)(H,28,29).
What are the key properties of 2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid?
2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 533.75 g/mol, XLogP of 5.63, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58607975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).