methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate

C49H84N4O12S2 — CID 158549482

About methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate

methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate (PubChem CID 158549482) has the molecular formula C49H84N4O12S2 and a molecular weight of 985.36 g/mol. Its IUPAC name is methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate.

Molecular Properties

• Compound Name: methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate
• PubChem CID: 158549482
• Molecular Formula: C49H84N4O12S2
• Molecular Weight: 985.36 g/mol
• Exact Mass: 984.55
• IUPAC Name: methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate
• SMILES: C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1(CCCCCCCCCCCC(=O)OC)CC1.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(CCCCCCCCCCCC(=O)OC)CC1
• InChI: InChI=1S/C27H46N2O7S.C22H38N2O5S/c1-6-21-20-27(21,28-24(32)36-25(2,3)4)23(31)29-37(33,34)26(18-19-26)17-15-13-11-9-7-8-10-12-14-16-22(30)35-5;1-3-18-17-22(18,23)20(26)24-30(27,28)21(15-16-21)14-12-10-8-6-4-5-7-9-11-13-19(25)29-2/h6,21H,1,7-20H2,2-5H3,(H,28,32)(H,29,31);3,18H,1,4-17,23H2,2H3,(H,24,26)/t21-,27-;18-,22-/m11/s1
• InChIKey: HPNQHAGORNZRMH-JBQAQRCRSA-N
• XLogP: 8.23
• TPSA: 243.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.36
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate?

The IUPAC name of methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate (CID 158549482) is methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate.

What is the SMILES notation for methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate?

The canonical SMILES for methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate is C=C[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1(CCCCCCCCCCCC(=O)OC)CC1.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(CCCCCCCCCCCC(=O)OC)CC1.

What is the InChIKey of methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate?

The InChIKey is HPNQHAGORNZRMH-JBQAQRCRSA-N. The full InChI is InChI=1S/C27H46N2O7S.C22H38N2O5S/c1-6-21-20-27(21,28-24(32)36-25(2,3)4)23(31)29-37(33,34)26(18-19-26)17-15-13-11-9-7-8-10-12-14-16-22(30)35-5;1-3-18-17-22(18,23)20(26)24-30(27,28)21(15-16-21)14-12-10-8-6-4-5-7-9-11-13-19(25)29-2/h6,21H,1,7-20H2,2-5H3,(H,28,32)(H,29,31);3,18H,1,4-17,23H2,2H3,(H,24,26)/t21-,27-;18-,22-/m11/s1.

What are the key properties of methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate?

methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate has a molecular weight of 985.36 g/mol, XLogP of 8.23, 33 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate is sourced from PubChem (CID 158549482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).