[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C32H41FN6O7S2 — CID 88958233

About [(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 88958233) has the molecular formula C32H41FN6O7S2 and a molecular weight of 704.85 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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: 88958233
• Molecular Formula: C32H41FN6O7S2
• Molecular Weight: 704.85 g/mol
• Exact Mass: 704.25
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(N)=S)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C32H41FN6O7S2/c1-31(12-13-31)48(44,45)37-28(42)32-15-20(32)9-5-3-2-4-6-11-24(35-29(34)47)27(41)39-17-21(14-25(39)26(40)36-32)46-30(43)38-16-19-8-7-10-23(33)22(19)18-38/h5,7-10,20-21,24-25H,2-4,6,11-18H2,1H3,(H,36,40)(H,37,42)(H3,34,35,47)/b9-5-/t20-,21-,24+,25+,32-/m1/s1
• InChIKey: VTQZHPVQVRYKOD-BIRABPKISA-N
• XLogP: 1.84
• TPSA: 180.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.85
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 88958233) is [(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(N)=S)C(=O)N2C[C@H](OC(=O)N4Cc5cccc(F)c5C4)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 VTQZHPVQVRYKOD-BIRABPKISA-N. The full InChI is InChI=1S/C32H41FN6O7S2/c1-31(12-13-31)48(44,45)37-28(42)32-15-20(32)9-5-3-2-4-6-11-24(35-29(34)47)27(41)39-17-21(14-25(39)26(40)36-32)46-30(43)38-16-19-8-7-10-23(33)22(19)18-38/h5,7-10,20-21,24-25H,2-4,6,11-18H2,1H3,(H,36,40)(H,37,42)(H3,34,35,47)/b9-5-/t20-,21-,24+,25+,32-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 704.85 g/mol, XLogP of 1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 88958233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).