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

C40H45FN6O7S2 — CID 25142497

About [(1S,4S,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(1S,4S,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-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 25142497) has the molecular formula C40H45FN6O7S2 and a molecular weight of 804.97 g/mol. Its IUPAC name is [(1S,4S,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-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,4S,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-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: 25142497
• Molecular Formula: C40H45FN6O7S2
• Molecular Weight: 804.97 g/mol
• Exact Mass: 804.28
• IUPAC Name: [(1S,4S,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-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=C1N[C@@]2(C(=O)NS(=O)(=O)C3CC3)C[C@@H]2/C=C\CCCCC[C@H](Nc2nc(-c3ccc(F)cc3)cs2)C(=O)N2C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@@H]12
• InChI: InChI=1S/C40H45FN6O7S2/c41-29-14-12-26(13-15-29)33-24-55-38(43-33)42-32-11-5-3-1-2-4-10-28-21-40(28,37(50)45-56(52,53)31-16-17-31)44-35(48)34-20-30(23-47(34)36(32)49)54-39(51)46-19-18-25-8-6-7-9-27(25)22-46/h4,6-10,12-15,24,28,30-32,34H,1-3,5,11,16-23H2,(H,42,43)(H,44,48)(H,45,50)/b10-4-/t28-,30+,32-,34-,40-/m0/s1
• InChIKey: GTSWMEXMGQQTPB-PTVBGUTMSA-N
• XLogP: 4.90
• TPSA: 167.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.97
LogP ≤ 5	4.90
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,4S,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-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,4S,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 25142497) is [(1S,4S,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-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,4S,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-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,4S,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-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=C1N[C@@]2(C(=O)NS(=O)(=O)C3CC3)C[C@@H]2/C=C\CCCCC[C@H](Nc2nc(-c3ccc(F)cc3)cs2)C(=O)N2C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@@H]12.

What is the InChIKey of [(1S,4S,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-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 GTSWMEXMGQQTPB-PTVBGUTMSA-N. The full InChI is InChI=1S/C40H45FN6O7S2/c41-29-14-12-26(13-15-29)33-24-55-38(43-33)42-32-11-5-3-1-2-4-10-28-21-40(28,37(50)45-56(52,53)31-16-17-31)44-35(48)34-20-30(23-47(34)36(32)49)54-39(51)46-19-18-25-8-6-7-9-27(25)22-46/h4,6-10,12-15,24,28,30-32,34H,1-3,5,11,16-23H2,(H,42,43)(H,44,48)(H,45,50)/b10-4-/t28-,30+,32-,34-,40-/m0/s1.

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

[(1S,4S,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-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 804.97 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-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 25142497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).