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

C41H51N5O10S — CID 59554234

About [(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-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,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-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 59554234) has the molecular formula C41H51N5O10S and a molecular weight of 805.95 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-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,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-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: 59554234
• Molecular Formula: C41H51N5O10S
• Molecular Weight: 805.95 g/mol
• Exact Mass: 805.34
• IUPAC Name: [(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COc1ccccc1S(=O)(=O)NC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C41H51N5O10S/c1-54-34-19-11-12-20-35(34)57(52,53)44-38(49)41-24-29(41)15-5-3-2-4-6-18-32(42-39(50)55-30-16-9-10-17-30)37(48)46-26-31(23-33(46)36(47)43-41)56-40(51)45-22-21-27-13-7-8-14-28(27)25-45/h5,7-8,11-15,19-20,29-33H,2-4,6,9-10,16-18,21-26H2,1H3,(H,42,50)(H,43,47)(H,44,49)/b15-5-/t29-,31+,32-,33-,41+/m0/s1
• InChIKey: WYJYLSGMWGLACD-UWNWNPFGSA-N
• XLogP: 4.10
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	805.95
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-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,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59554234) is [(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-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,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-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,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccccc1S(=O)(=O)NC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[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,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-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 WYJYLSGMWGLACD-UWNWNPFGSA-N. The full InChI is InChI=1S/C41H51N5O10S/c1-54-34-19-11-12-20-35(34)57(52,53)44-38(49)41-24-29(41)15-5-3-2-4-6-18-32(42-39(50)55-30-16-9-10-17-30)37(48)46-26-31(23-33(46)36(47)43-41)56-40(51)45-22-21-27-13-7-8-14-28(27)25-45/h5,7-8,11-15,19-20,29-33H,2-4,6,9-10,16-18,21-26H2,1H3,(H,42,50)(H,43,47)(H,44,49)/b15-5-/t29-,31+,32-,33-,41+/m0/s1.

What are the key properties of [(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-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,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-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 805.95 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-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 59554234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).