1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

C38H52FN5O9S — CID 130301420

About 1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 130301420) has the molecular formula C38H52FN5O9S and a molecular weight of 773.92 g/mol. Its IUPAC name is 1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
• PubChem CID: 130301420
• Molecular Formula: C38H52FN5O9S
• Molecular Weight: 773.92 g/mol
• Exact Mass: 773.35
• IUPAC Name: 1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
• SMILES: C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](C3c4cccc(F)c4CN3C(=O)O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C1
• InChI: InChI=1S/C38H52FN5O9S/c1-21-10-7-8-11-24-18-38(24,33(47)42-54(51,52)37(6)14-15-37)41-31(45)28-17-23(30-25-12-9-13-27(39)26(25)20-44(30)35(49)50)19-43(28)32(46)29(22(2)16-21)40-34(48)53-36(3,4)5/h8-9,11-13,21-24,28-30H,7,10,14-20H2,1-6H3,(H,40,48)(H,41,45)(H,42,47)(H,49,50)/b11-8-/t21-,22+,23+,24+,28-,29-,30?,38+/m0/s1
• InChIKey: SGRAACOVVXODIT-YIYWHOAUSA-N
• XLogP: 4.36
• TPSA: 191.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.92
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The IUPAC name of 1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (CID 130301420) is 1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.

What is the SMILES notation for 1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The canonical SMILES for 1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](C3c4cccc(F)c4CN3C(=O)O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C1.

What is the InChIKey of 1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The InChIKey is SGRAACOVVXODIT-YIYWHOAUSA-N. The full InChI is InChI=1S/C38H52FN5O9S/c1-21-10-7-8-11-24-18-38(24,33(47)42-54(51,52)37(6)14-15-37)41-31(45)28-17-23(30-25-12-9-13-27(39)26(25)20-44(30)35(49)50)19-43(28)32(46)29(22(2)16-21)40-34(48)53-36(3,4)5/h8-9,11-13,21-24,28-30H,7,10,14-20H2,1-6H3,(H,40,48)(H,41,45)(H,42,47)(H,49,50)/b11-8-/t21-,22+,23+,24+,28-,29-,30?,38+/m0/s1.

What are the key properties of 1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 773.92 g/mol, XLogP of 4.36, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 130301420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).