methyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate

C22H32N2O4 — CID 59033897

IUPACmethyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate
SMILESCOC(=O)CCCCC[C@H](NC(=O)C1CCCCC1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H32N2O4/c1-28-20(25)16-10-4-9-15-19(22(27)23-18-13-7-3-8-14-18)24-21(26)17-11-5-2-6-12-17/h3,7-8,13-14,17,19H,2,4-6,9-12,15-16H2,1H3,(H,23,27)(H,24,26)/t19-/m0/s1
InChIKeyINBABWAMCLVGNU-IBGZPJMESA-N
MW388.51 g/mol
LogP3.81
Rot. Bonds10

About methyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate

methyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate (PubChem CID 59033897) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate.

Molecular Properties

Compound Namemethyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate
PubChem CID59033897
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Namemethyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate
SMILESCOC(=O)CCCCC[C@H](NC(=O)C1CCCCC1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H32N2O4/c1-28-20(25)16-10-4-9-15-19(22(27)23-18-13-7-3-8-14-18)24-21(26)17-11-5-2-6-12-17/h3,7-8,13-14,17,19H,2,4-6,9-12,15-16H2,1H3,(H,23,27)(H,24,26)/t19-/m0/s1
InChIKeyINBABWAMCLVGNU-IBGZPJMESA-N
XLogP3.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate?
The IUPAC name of methyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate (CID 59033897) is methyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate.
What is the SMILES notation for methyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate?
The canonical SMILES for methyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate is COC(=O)CCCCC[C@H](NC(=O)C1CCCCC1)C(=O)Nc1ccccc1.
What is the InChIKey of methyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate?
The InChIKey is INBABWAMCLVGNU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N2O4/c1-28-20(25)16-10-4-9-15-19(22(27)23-18-13-7-3-8-14-18)24-21(26)17-11-5-2-6-12-17/h3,7-8,13-14,17,19H,2,4-6,9-12,15-16H2,1H3,(H,23,27)(H,24,26)/t19-/m0/s1.
What are the key properties of methyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate?
methyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate has a molecular weight of 388.51 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-8-anilino-7-(cyclohexanecarbonylamino)-8-oxooctanoate is sourced from PubChem (CID 59033897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).