[(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-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C42H61N7O10S — CID 91230321

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-(morpholin-4-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-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 91230321) has the molecular formula C42H61N7O10S and a molecular weight of 856.06 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-(morpholin-4-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-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 91230321
• Molecular Formula: C42H61N7O10S
• Molecular Weight: 856.06 g/mol
• Exact Mass: 855.42
• 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-(morpholin-4-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)N3CCc4ccccc4C3CN3CCOCC3)CN2C1=O
• InChI: InChI=1S/C42H61N7O10S/c1-41(2,3)59-39(53)43-33-16-8-6-4-5-7-14-30-26-42(30,38(52)45-60(55,56)47-18-11-12-19-47)44-36(50)34-25-31(27-49(34)37(33)51)58-40(54)48-20-17-29-13-9-10-15-32(29)35(48)28-46-21-23-57-24-22-46/h7,9-10,13-15,30-31,33-35H,4-6,8,11-12,16-28H2,1-3H3,(H,43,53)(H,44,50)(H,45,52)/t30?,31-,33+,34+,35?,42-/m1/s1
• InChIKey: YHHVJDKYRYUCIL-ZWHNMSEJSA-N
• XLogP: 2.77
• TPSA: 196.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.06
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(morpholin-4-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-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 91230321) 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-(morpholin-4-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-(morpholin-4-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-(morpholin-4-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)N3CCc4ccccc4C3CN3CCOCC3)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-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is YHHVJDKYRYUCIL-ZWHNMSEJSA-N. The full InChI is InChI=1S/C42H61N7O10S/c1-41(2,3)59-39(53)43-33-16-8-6-4-5-7-14-30-26-42(30,38(52)45-60(55,56)47-18-11-12-19-47)44-36(50)34-25-31(27-49(34)37(33)51)58-40(54)48-20-17-29-13-9-10-15-32(29)35(48)28-46-21-23-57-24-22-46/h7,9-10,13-15,30-31,33-35H,4-6,8,11-12,16-28H2,1-3H3,(H,43,53)(H,44,50)(H,45,52)/t30?,31-,33+,34+,35?,42-/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-(morpholin-4-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-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 856.06 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 91230321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).