[(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C36H48ClN5O9S — CID 86574051

About [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 86574051) has the molecular formula C36H48ClN5O9S and a molecular weight of 762.33 g/mol. Its IUPAC name is [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 86574051
• Molecular Formula: C36H48ClN5O9S
• Molecular Weight: 762.33 g/mol
• Exact Mass: 761.29
• IUPAC Name: [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4cccc(Cl)c4C3)CN2C1=O
• InChI: InChI=1S/C36H48ClN5O9S/c1-35(2,3)51-33(46)38-28-13-8-6-4-5-7-11-23-19-36(23,32(45)40-52(48,49)25-14-15-25)39-30(43)29-18-24(20-42(29)31(28)44)50-34(47)41-17-16-22-10-9-12-27(37)26(22)21-41/h7,9-12,23-25,28-29H,4-6,8,13-21H2,1-3H3,(H,38,46)(H,39,43)(H,40,45)/t23-,24-,28-,29+,36-/m1/s1
• InChIKey: PSUUDUFBPMKUBO-OBRAGIBCSA-N
• XLogP: 3.70
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.33
LogP ≤ 5	3.70
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,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 86574051) is [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4cccc(Cl)c4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is PSUUDUFBPMKUBO-OBRAGIBCSA-N. The full InChI is InChI=1S/C36H48ClN5O9S/c1-35(2,3)51-33(46)38-28-13-8-6-4-5-7-11-23-19-36(23,32(45)40-52(48,49)25-14-15-25)39-30(43)29-18-24(20-42(29)31(28)44)50-34(47)41-17-16-22-10-9-12-27(37)26(22)21-41/h7,9-12,23-25,28-29H,4-6,8,13-21H2,1-3H3,(H,38,46)(H,39,43)(H,40,45)/t23-,24-,28-,29+,36-/m1/s1.

What are the key properties of [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 762.33 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 86574051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).