methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate

C29H37N5O6S — CID 16758438

IUPACmethyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
SMILESCOC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H37N5O6S/c1-21-13-15-26(16-14-21)41(37,38)32-27(22(2)9-8-12-29(36)39-4)18-30-40-23(3)28-19-34(33-31-28)25(20-35)17-24-10-6-5-7-11-24/h5-11,13-16,18-19,22-23,25,27,32,35H,12,17,20H2,1-4H3/b9-8-,30-18-/t22-,23+,25+,27-/m1/s1
InChIKeyZBXQOJIKFLISLL-LEMIPYGQSA-N
MW583.71 g/mol
LogP3.53
Rot. Bonds15

About methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate

methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate (PubChem CID 16758438) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate.

Molecular Properties

Compound Namemethyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
PubChem CID16758438
Molecular FormulaC29H37N5O6S
Molecular Weight583.71 g/mol
Exact Mass583.25
IUPAC Namemethyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
SMILESCOC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H37N5O6S/c1-21-13-15-26(16-14-21)41(37,38)32-27(22(2)9-8-12-29(36)39-4)18-30-40-23(3)28-19-34(33-31-28)25(20-35)17-24-10-6-5-7-11-24/h5-11,13-16,18-19,22-23,25,27,32,35H,12,17,20H2,1-4H3/b9-8-,30-18-/t22-,23+,25+,27-/m1/s1
InChIKeyZBXQOJIKFLISLL-LEMIPYGQSA-N
XLogP3.53
TPSA145.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.71
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate?
The IUPAC name of methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate (CID 16758438) is methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate.
What is the SMILES notation for methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate?
The canonical SMILES for methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate is COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate?
The InChIKey is ZBXQOJIKFLISLL-LEMIPYGQSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-21-13-15-26(16-14-21)41(37,38)32-27(22(2)9-8-12-29(36)39-4)18-30-40-23(3)28-19-34(33-31-28)25(20-35)17-24-10-6-5-7-11-24/h5-11,13-16,18-19,22-23,25,27,32,35H,12,17,20H2,1-4H3/b9-8-,30-18-/t22-,23+,25+,27-/m1/s1.
What are the key properties of methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate?
methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate has a molecular weight of 583.71 g/mol, XLogP of 3.53, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate is sourced from PubChem (CID 16758438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).