tert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate

C32H38N2O5S — CID 76743702

IUPACtert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C32H38N2O5S/c1-32(2,3)39-30(35)22-29(25-12-8-5-9-13-25)33-31(36)26-14-18-27(19-15-26)34-40(37,38)28-20-16-24(17-21-28)23-10-6-4-7-11-23/h4-13,16-17,20-21,26-27,29,34H,14-15,18-19,22H2,1-3H3,(H,33,36)
InChIKeyONUGGOGVNCJZBU-UHFFFAOYSA-N
MW562.73 g/mol
LogP5.78
Rot. Bonds9

About tert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate

tert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate (PubChem CID 76743702) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is tert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate
PubChem CID76743702
Molecular FormulaC32H38N2O5S
Molecular Weight562.73 g/mol
Exact Mass562.25
IUPAC Nametert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C32H38N2O5S/c1-32(2,3)39-30(35)22-29(25-12-8-5-9-13-25)33-31(36)26-14-18-27(19-15-26)34-40(37,38)28-20-16-24(17-21-28)23-10-6-4-7-11-23/h4-13,16-17,20-21,26-27,29,34H,14-15,18-19,22H2,1-3H3,(H,33,36)
InChIKeyONUGGOGVNCJZBU-UHFFFAOYSA-N
XLogP5.78
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate (CID 76743702) is tert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate is CC(C)(C)OC(=O)CC(NC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1)c1ccccc1.
What is the InChIKey of tert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate?
The InChIKey is ONUGGOGVNCJZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-32(2,3)39-30(35)22-29(25-12-8-5-9-13-25)33-31(36)26-14-18-27(19-15-26)34-40(37,38)28-20-16-24(17-21-28)23-10-6-4-7-11-23/h4-13,16-17,20-21,26-27,29,34H,14-15,18-19,22H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate?
tert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate has a molecular weight of 562.73 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 76743702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).