cyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate

C27H35NO5S — CID 11375161

IUPACcyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate
SMILESC=CC[C@@H]([C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)OC1CCCCC1
InChIInChI=1S/C27H35NO5S/c1-2-12-26(34(30,31)33-24-17-10-5-11-18-24)25(20-19-22-13-6-3-7-14-22)28-27(29)32-21-23-15-8-4-9-16-23/h2-4,6-9,13-16,24-26H,1,5,10-12,17-21H2,(H,28,29)/t25-,26-/m0/s1
InChIKeyMQJGZKBUKDOIOP-UIOOFZCWSA-N
MW485.65 g/mol
LogP5.54
Rot. Bonds12

About cyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate

cyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate (PubChem CID 11375161) has the molecular formula C27H35NO5S and a molecular weight of 485.65 g/mol. Its IUPAC name is cyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate.

Molecular Properties

Compound Namecyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate
PubChem CID11375161
Molecular FormulaC27H35NO5S
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Namecyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate
SMILESC=CC[C@@H]([C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)OC1CCCCC1
InChIInChI=1S/C27H35NO5S/c1-2-12-26(34(30,31)33-24-17-10-5-11-18-24)25(20-19-22-13-6-3-7-14-22)28-27(29)32-21-23-15-8-4-9-16-23/h2-4,6-9,13-16,24-26H,1,5,10-12,17-21H2,(H,28,29)/t25-,26-/m0/s1
InChIKeyMQJGZKBUKDOIOP-UIOOFZCWSA-N
XLogP5.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isopentyl(propylsulfonyl)amino]propyl]carbamate
CID 462741
benzyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isopentyl(methylsulfonyl)amino]propyl]carbamate
CID 462740
benzyl N-[(2S)-1-fluorosulfonyl-3-phenylpropan-2-yl]carbamate
CID 44157972
(4-phenylphenyl)methyl N-cyclohexylcarbamate
CID 22978794
benzyl N-(2-(chlorosulfonyl)ethyl)carbamate
CID 13255033
benzyl N-[(1S,2R)-1-benzyl-3-[benzylsulfonyl(isopentyl)amino]-2-hydroxy-propyl]carbamate
CID 462744
(2S)-N-(Benzyloxycarbonyl)-2-methyltaurine fluoride
CID 44157971
benzyl N-[(2S)-1-fluorosulfonyl-3-methylbutan-2-yl]carbamate
CID 44157973
benzyl N-[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]carbamate
CID 44157974
((S)-1-Mercaptomethyl-2-phenyl-ethyl)-carbamic acid benzyl ester
CID 44375224
((R)-1-Mercaptomethyl-2-phenyl-ethyl)-carbamic acid benzyl ester
CID 44375226
Benzyl N-(4-(P-tosyloxy)cyclohexyl)carbamate
CID 5175343

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate?
The IUPAC name of cyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate (CID 11375161) is cyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate.
What is the SMILES notation for cyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate?
The canonical SMILES for cyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate is C=CC[C@@H]([C@H](CCc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate?
The InChIKey is MQJGZKBUKDOIOP-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H35NO5S/c1-2-12-26(34(30,31)33-24-17-10-5-11-18-24)25(20-19-22-13-6-3-7-14-22)28-27(29)32-21-23-15-8-4-9-16-23/h2-4,6-9,13-16,24-26H,1,5,10-12,17-21H2,(H,28,29)/t25-,26-/m0/s1.
What are the key properties of cyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate?
cyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate has a molecular weight of 485.65 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4S,5S)-7-phenyl-5-(phenylmethoxycarbonylamino)hept-1-ene-4-sulfonate is sourced from PubChem (CID 11375161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).