methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C32H43N3O9S — CID 89374282

About methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 89374282) has the molecular formula C32H43N3O9S and a molecular weight of 645.78 g/mol. Its IUPAC name is methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 89374282
• Molecular Formula: C32H43N3O9S
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.27
• IUPAC Name: methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C32H43N3O9S/c1-21-14-16-25(17-15-21)45(40,41)44-24-18-27-28(36)34-32(30(38)42-2)19-22(32)10-6-4-3-5-7-13-26(29(37)35(27)20-24)33-31(39)43-23-11-8-9-12-23/h6,10,14-17,22-24,26-27H,3-5,7-9,11-13,18-20H2,1-2H3,(H,33,39)(H,34,36)/b10-6-/t22-,24+,26+,27+,32-/m1/s1
• InChIKey: JUWFHAIXDFKLDT-RSPQAUINSA-N
• XLogP: 3.28
• TPSA: 157.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 89374282) is methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@H]1C(=O)N2.

What is the InChIKey of methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is JUWFHAIXDFKLDT-RSPQAUINSA-N. The full InChI is InChI=1S/C32H43N3O9S/c1-21-14-16-25(17-15-21)45(40,41)44-24-18-27-28(36)34-32(30(38)42-2)19-22(32)10-6-4-3-5-7-13-26(29(37)35(27)20-24)33-31(39)43-23-11-8-9-12-23/h6,10,14-17,22-24,26-27H,3-5,7-9,11-13,18-20H2,1-2H3,(H,33,39)(H,34,36)/b10-6-/t22-,24+,26+,27+,32-/m1/s1.

What are the key properties of methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 645.78 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 89374282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).