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

C35H45F2N5O9S — CID 68859268

About [(1S,4R,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-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,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-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 68859268) has the molecular formula C35H45F2N5O9S and a molecular weight of 749.83 g/mol. Its IUPAC name is [(1S,4R,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-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,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-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: 68859268
• Molecular Formula: C35H45F2N5O9S
• Molecular Weight: 749.83 g/mol
• Exact Mass: 749.29
• IUPAC Name: [(1S,4R,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: O=C(N[C@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O)OC(CF)CF
• InChI: InChI=1S/C35H45F2N5O9S/c36-18-26(19-37)50-33(46)38-28-11-5-3-1-2-4-10-24-17-35(24,32(45)40-52(48,49)27-12-13-27)39-30(43)29-16-25(21-42(29)31(28)44)51-34(47)41-15-14-22-8-6-7-9-23(22)20-41/h4,6-10,24-29H,1-3,5,11-21H2,(H,38,46)(H,39,43)(H,40,45)/b10-4+/t24-,25-,28+,29+,35-/m1/s1
• InChIKey: XARJVVAQPNSUIQ-GGXOFJKYSA-N
• XLogP: 2.56
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.83
LogP ≤ 5	2.56
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,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-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,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 68859268) is [(1S,4R,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-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,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-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,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(N[C@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O)OC(CF)CF.

What is the InChIKey of [(1S,4R,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-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 XARJVVAQPNSUIQ-GGXOFJKYSA-N. The full InChI is InChI=1S/C35H45F2N5O9S/c36-18-26(19-37)50-33(46)38-28-11-5-3-1-2-4-10-24-17-35(24,32(45)40-52(48,49)27-12-13-27)39-30(43)29-16-25(21-42(29)31(28)44)51-34(47)41-15-14-22-8-6-7-9-23(22)20-41/h4,6-10,24-29H,1-3,5,11-21H2,(H,38,46)(H,39,43)(H,40,45)/b10-4+/t24-,25-,28+,29+,35-/m1/s1.

What are the key properties of [(1S,4R,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-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,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-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 749.83 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-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 68859268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).