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

C33H45FN4O8S — CID 123734483

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

[(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol (PubChem CID 123734483) has the molecular formula C33H45FN4O8S and a molecular weight of 676.81 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol
• PubChem CID: 123734483
• Molecular Formula: C33H45FN4O8S
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.29
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol
• SMILES: CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](OC(=O)N5Cc6cccc(F)c6C5)CN4C(=O)[C@@H](N)CCCCC/C=C\[C@@H]2C3)CC1.CO
• InChI: InChI=1S/C32H41FN4O7S.CH4O/c1-31(12-13-31)45(42,43)35-29(40)32-15-21(32)9-5-3-2-4-6-11-25(34)28(39)37-18-22(14-26(37)27(38)16-32)44-30(41)36-17-20-8-7-10-24(33)23(20)19-36;1-2/h5,7-10,21-22,25-26H,2-4,6,11-19,34H2,1H3,(H,35,40);2H,1H3/b9-5-;/t21-,22-,25+,26+,32-;/m1./s1
• InChIKey: SRVNZHZKGOQCKD-OFBKUVNCSA-N
• XLogP: 2.67
• TPSA: 176.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	2.67
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,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol (CID 123734483) is [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](OC(=O)N5Cc6cccc(F)c6C5)CN4C(=O)[C@@H](N)CCCCC/C=C\[C@@H]2C3)CC1.CO.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol?

The InChIKey is SRVNZHZKGOQCKD-OFBKUVNCSA-N. The full InChI is InChI=1S/C32H41FN4O7S.CH4O/c1-31(12-13-31)45(42,43)35-29(40)32-15-21(32)9-5-3-2-4-6-11-25(34)28(39)37-18-22(14-26(37)27(38)16-32)44-30(41)36-17-20-8-7-10-24(33)23(20)19-36;1-2/h5,7-10,21-22,25-26H,2-4,6,11-19,34H2,1H3,(H,35,40);2H,1H3/b9-5-;/t21-,22-,25+,26+,32-;/m1./s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol?

[(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol has a molecular weight of 676.81 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol is sourced from PubChem (CID 123734483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).