methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate

C34H45N5O12S — CID 58856903

About methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate

methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate (PubChem CID 58856903) has the molecular formula C34H45N5O12S and a molecular weight of 747.82 g/mol. Its IUPAC name is methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate
• PubChem CID: 58856903
• Molecular Formula: C34H45N5O12S
• Molecular Weight: 747.82 g/mol
• Exact Mass: 747.28
• IUPAC Name: methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@@H]3/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C34H45N5O12S/c1-33(2,3)51-32(45)36-25-12-8-16-49-15-7-9-20-18-34(20,30(43)38-52(46,47)22-13-14-22)37-27(40)26-17-21(19-39(26)28(25)41)50-31(44)35-24-11-6-5-10-23(24)29(42)48-4/h5-7,9-11,20-22,25-26H,8,12-19H2,1-4H3,(H,35,44)(H,36,45)(H,37,40)(H,38,43)/b9-7-/t20-,21+,25-,26-,34+/m0/s1
• InChIKey: IOLJPZUVASHBCP-OEYIIDMISA-N
• XLogP: 1.73
• TPSA: 224.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.82
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate?

The IUPAC name of methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate (CID 58856903) is methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate.

What is the SMILES notation for methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate?

The canonical SMILES for methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate is COC(=O)c1ccccc1NC(=O)O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@@H]3/C=C\COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate?

The InChIKey is IOLJPZUVASHBCP-OEYIIDMISA-N. The full InChI is InChI=1S/C34H45N5O12S/c1-33(2,3)51-32(45)36-25-12-8-16-49-15-7-9-20-18-34(20,30(43)38-52(46,47)22-13-14-22)37-27(40)26-17-21(19-39(26)28(25)41)50-31(44)35-24-11-6-5-10-23(24)29(42)48-4/h5-7,9-11,20-22,25-26H,8,12-19H2,1-4H3,(H,35,44)(H,36,45)(H,37,40)(H,38,43)/b9-7-/t20-,21+,25-,26-,34+/m0/s1.

What are the key properties of methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate?

methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate has a molecular weight of 747.82 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate is sourced from PubChem (CID 58856903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).