ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate

C29H39NO4S — CID 100955917

IUPACethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate
SMILESC=C(CN[C@@H](C)C1CCCCC1)[C@@H]([C@@H](CC(=O)OCC)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H39NO4S/c1-4-34-28(31)20-27(25-16-10-6-11-17-25)29(35(32,33)26-18-12-7-13-19-26)22(2)21-30-23(3)24-14-8-5-9-15-24/h6-7,10-13,16-19,23-24,27,29-30H,2,4-5,8-9,14-15,20-21H2,1,3H3/t23-,27-,29-/m0/s1
InChIKeyIQGMERWJGDDMQM-HTZJHERLSA-N
MW497.70 g/mol
LogP5.68
Rot. Bonds12

About ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate

ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate (PubChem CID 100955917) has the molecular formula C29H39NO4S and a molecular weight of 497.70 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate
PubChem CID100955917
Molecular FormulaC29H39NO4S
Molecular Weight497.70 g/mol
Exact Mass497.26
IUPAC Nameethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate
SMILESC=C(CN[C@@H](C)C1CCCCC1)[C@@H]([C@@H](CC(=O)OCC)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H39NO4S/c1-4-34-28(31)20-27(25-16-10-6-11-17-25)29(35(32,33)26-18-12-7-13-19-26)22(2)21-30-23(3)24-14-8-5-9-15-24/h6-7,10-13,16-19,23-24,27,29-30H,2,4-5,8-9,14-15,20-21H2,1,3H3/t23-,27-,29-/m0/s1
InChIKeyIQGMERWJGDDMQM-HTZJHERLSA-N
XLogP5.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.70
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate with MolForge

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Related Compounds

ethyl 2-[[cyclohexyl(phenyl)methyl]amino]acetate
CID 60811477
ethyl 2-[[(1S)-1-cyclohexylethyl]amino]acetate
CID 81385124
N-(1-cyclohexylethyl)-2-phenylprop-2-en-1-amine
CID 113288150
ethyl (3S)-3-cyclohexyl-3-phenylpropanoate
CID 125468052
ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate
CID 102531001
N-(1-cyclohexylethyl)-3-methyl-2-phenylbutan-1-amine
CID 107876129
N-[(1S)-1-cyclopentylethyl]-3-methyl-2-phenylbutan-1-amine
CID 107876302
2-[[(1R)-1-cyclohexylethyl]amino]-1-phenylethanol
CID 81386513
ethyl 4-(1-cyclobutylethylamino)-3-hydroxybutanoate
CID 103268251
2-[[(1R)-1-cycloheptylethyl]amino]acetamide
CID 81392535
ethyl 3-[[(1R)-1-cycloheptylethyl]amino]butanoate
CID 81391748
ethyl 4-nitroso-3-phenylpentanoate
CID 91897581

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate?
The IUPAC name of ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate (CID 100955917) is ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate.
What is the SMILES notation for ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate?
The canonical SMILES for ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate is C=C(CN[C@@H](C)C1CCCCC1)[C@@H]([C@@H](CC(=O)OCC)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate?
The InChIKey is IQGMERWJGDDMQM-HTZJHERLSA-N. The full InChI is InChI=1S/C29H39NO4S/c1-4-34-28(31)20-27(25-16-10-6-11-17-25)29(35(32,33)26-18-12-7-13-19-26)22(2)21-30-23(3)24-14-8-5-9-15-24/h6-7,10-13,16-19,23-24,27,29-30H,2,4-5,8-9,14-15,20-21H2,1,3H3/t23-,27-,29-/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate?
ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate has a molecular weight of 497.70 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(benzenesulfonyl)-5-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3-phenylhex-5-enoate is sourced from PubChem (CID 100955917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).