[(1S,4R,6S,14S,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] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C37H51N5O9S — CID 91341732

About [(1S,4R,6S,14S,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] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(1S,4R,6S,14S,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] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 91341732) has the molecular formula C37H51N5O9S and a molecular weight of 741.91 g/mol. Its IUPAC name is [(1S,4R,6S,14S,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] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,14S,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] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 91341732
• Molecular Formula: C37H51N5O9S
• Molecular Weight: 741.91 g/mol
• Exact Mass: 741.34
• IUPAC Name: [(1S,4R,6S,14S,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] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C[C@@H]1CN(C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)Cc2ccccc21
• InChI: InChI=1S/C37H51N5O9S/c1-23-20-41(21-24-12-10-11-14-28(23)24)35(47)50-26-18-30-31(43)39-37(33(45)40-52(48,49)27-16-17-27)19-25(37)13-8-6-5-7-9-15-29(32(44)42(30)22-26)38-34(46)51-36(2,3)4/h8,10-14,23,25-27,29-30H,5-7,9,15-22H2,1-4H3,(H,38,46)(H,39,43)(H,40,45)/t23-,25-,26-,29+,30+,37-/m1/s1
• InChIKey: WTYZEYYNPCJDOA-UMPQPWBKSA-N
• XLogP: 3.61
• 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	741.91
LogP ≤ 5	3.61
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)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(1S,4R,6S,14S,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] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 91341732) is [(1S,4R,6S,14S,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] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,14S,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] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,14S,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] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is C[C@@H]1CN(C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)Cc2ccccc21.

What is the InChIKey of [(1S,4R,6S,14S,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] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is WTYZEYYNPCJDOA-UMPQPWBKSA-N. The full InChI is InChI=1S/C37H51N5O9S/c1-23-20-41(21-24-12-10-11-14-28(23)24)35(47)50-26-18-30-31(43)39-37(33(45)40-52(48,49)27-16-17-27)19-25(37)13-8-6-5-7-9-15-29(32(44)42(30)22-26)38-34(46)51-36(2,3)4/h8,10-14,23,25-27,29-30H,5-7,9,15-22H2,1-4H3,(H,38,46)(H,39,43)(H,40,45)/t23-,25-,26-,29+,30+,37-/m1/s1.

What are the key properties of [(1S,4R,6S,14S,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] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(1S,4R,6S,14S,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] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 741.91 g/mol, XLogP of 3.61, 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)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 91341732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).