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

C43H63N7O9S — CID 91032589

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

[(1S,4R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 91032589) has the molecular formula C43H63N7O9S and a molecular weight of 854.08 g/mol. Its IUPAC name is [(1S,4R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 91032589
• Molecular Formula: C43H63N7O9S
• Molecular Weight: 854.08 g/mol
• Exact Mass: 853.44
• IUPAC Name: [(1S,4R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCC=CC2C[C@@]2(C(=O)NS(=O)(=O)N2CCCC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3CN3CCCCC3)CN2C1=O
• InChI: InChI=1S/C43H63N7O9S/c1-42(2,3)59-40(54)44-34-19-9-6-4-5-8-17-31-27-43(31,39(53)46-60(56,57)48-23-14-15-24-48)45-37(51)35-26-32(28-50(35)38(34)52)58-41(55)49-25-20-30-16-10-11-18-33(30)36(49)29-47-21-12-7-13-22-47/h8,10-11,16-18,31-32,34-36H,4-7,9,12-15,19-29H2,1-3H3,(H,44,54)(H,45,51)(H,46,53)/t31?,32-,34+,35+,36?,43-/m1/s1
• InChIKey: RWNFCTLHKQHSIJ-ARDQDPTFSA-N
• XLogP: 3.92
• TPSA: 187.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	854.08
LogP ≤ 5	3.92
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,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(1S,4R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 91032589) is [(1S,4R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

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

The canonical SMILES for [(1S,4R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCCCC=CC2C[C@@]2(C(=O)NS(=O)(=O)N2CCCC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3CN3CCCCC3)CN2C1=O.

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

The InChIKey is RWNFCTLHKQHSIJ-ARDQDPTFSA-N. The full InChI is InChI=1S/C43H63N7O9S/c1-42(2,3)59-40(54)44-34-19-9-6-4-5-8-17-31-27-43(31,39(53)46-60(56,57)48-23-14-15-24-48)45-37(51)35-26-32(28-50(35)38(34)52)58-41(55)49-25-20-30-16-10-11-18-33(30)36(49)29-47-21-12-7-13-22-47/h8,10-11,16-18,31-32,34-36H,4-7,9,12-15,19-29H2,1-3H3,(H,44,54)(H,45,51)(H,46,53)/t31?,32-,34+,35+,36?,43-/m1/s1.

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

[(1S,4R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 854.08 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 91032589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).