[(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C35H47N5O9S — CID 91308103

About [(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 91308103) has the molecular formula C35H47N5O9S and a molecular weight of 713.85 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 91308103
• Molecular Formula: C35H47N5O9S
• Molecular Weight: 713.85 g/mol
• Exact Mass: 713.31
• IUPAC Name: [(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CS(=O)(=O)NC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C35H47N5O9S/c1-50(46,47)38-32(43)35-20-25(35)13-5-3-2-4-6-16-28(36-33(44)48-26-14-9-10-15-26)31(42)40-22-27(19-29(40)30(41)37-35)49-34(45)39-18-17-23-11-7-8-12-24(23)21-39/h5,7-8,11-13,25-29H,2-4,6,9-10,14-22H2,1H3,(H,36,44)(H,37,41)(H,38,43)/t25-,27-,28+,29+,35-/m1/s1
• InChIKey: MACJPYIVIIZCNU-XNLGZPKGSA-N
• XLogP: 2.66
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.85
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 91308103) is [(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CS(=O)(=O)NC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@H]1C(=O)N2.

What is the InChIKey of [(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is MACJPYIVIIZCNU-XNLGZPKGSA-N. The full InChI is InChI=1S/C35H47N5O9S/c1-50(46,47)38-32(43)35-20-25(35)13-5-3-2-4-6-16-28(36-33(44)48-26-14-9-10-15-26)31(42)40-22-27(19-29(40)30(41)37-35)49-34(45)39-18-17-23-11-7-8-12-24(23)21-39/h5,7-8,11-13,25-29H,2-4,6,9-10,14-22H2,1H3,(H,36,44)(H,37,41)(H,38,43)/t25-,27-,28+,29+,35-/m1/s1.

What are the key properties of [(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 713.85 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(methylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 91308103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).