[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C40H45FN6O7S2 — CID 88862250

About [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 88862250) has the molecular formula C40H45FN6O7S2 and a molecular weight of 804.97 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 88862250
• Molecular Formula: C40H45FN6O7S2
• Molecular Weight: 804.97 g/mol
• Exact Mass: 804.28
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: Cc1sc(N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)nc1-c1ccccc1
• InChI: InChI=1S/C40H45FN6O7S2/c1-24-34(25-11-6-5-7-12-25)43-38(55-24)42-32-16-9-4-2-3-8-14-27-20-40(27,37(50)45-56(52,53)29-17-18-29)44-35(48)33-19-28(22-47(33)36(32)49)54-39(51)46-21-26-13-10-15-31(41)30(26)23-46/h5-8,10-15,27-29,32-33H,2-4,9,16-23H2,1H3,(H,42,43)(H,44,48)(H,45,50)/b14-8-/t27-,28-,32+,33+,40-/m1/s1
• InChIKey: OEBBJSOPAJRSQM-WFHHFHAYSA-N
• XLogP: 5.16
• TPSA: 167.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.97
LogP ≤ 5	5.16
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,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 88862250) is [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is Cc1sc(N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)nc1-c1ccccc1.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is OEBBJSOPAJRSQM-WFHHFHAYSA-N. The full InChI is InChI=1S/C40H45FN6O7S2/c1-24-34(25-11-6-5-7-12-25)43-38(55-24)42-32-16-9-4-2-3-8-14-27-20-40(27,37(50)45-56(52,53)29-17-18-29)44-35(48)33-19-28(22-47(33)36(32)49)54-39(51)46-21-26-13-10-15-31(41)30(26)23-46/h5-8,10-15,27-29,32-33H,2-4,9,16-23H2,1H3,(H,42,43)(H,44,48)(H,45,50)/b14-8-/t27-,28-,32+,33+,40-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 804.97 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 88862250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).