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

C37H48F2N6O9S — CID 70938560

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

[(4R,6S,7Z,14R,18S)-14-(cyclopentyloxycarbonylamino)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 70938560) has the molecular formula C37H48F2N6O9S and a molecular weight of 790.89 g/mol. Its IUPAC name is [(4R,6S,7Z,14R,18S)-14-(cyclopentyloxycarbonylamino)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(4R,6S,7Z,14R,18S)-14-(cyclopentyloxycarbonylamino)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 70938560
• Molecular Formula: C37H48F2N6O9S
• Molecular Weight: 790.89 g/mol
• Exact Mass: 790.32
• IUPAC Name: [(4R,6S,7Z,14R,18S)-14-(cyclopentyloxycarbonylamino)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: O=C(N[C@@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)N2CCC(F)(F)C2)NC(=O)C2C[C@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C37H48F2N6O9S/c38-36(39)16-17-44(23-36)55(51,52)42-33(48)37-19-26(37)12-4-2-1-3-5-15-29(40-34(49)53-27-13-8-9-14-27)32(47)45-22-28(18-30(45)31(46)41-37)54-35(50)43-20-24-10-6-7-11-25(24)21-43/h4,6-7,10-12,26-30H,1-3,5,8-9,13-23H2,(H,40,49)(H,41,46)(H,42,48)/b12-4-/t26-,28+,29-,30?,37-/m1/s1
• InChIKey: FULKAIUZZHQWJI-HOCGPOHUSA-N
• XLogP: 3.24
• TPSA: 183.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.89
LogP ≤ 5	3.24
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 [(4R,6S,7Z,14R,18S)-14-(cyclopentyloxycarbonylamino)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(4R,6S,7Z,14R,18S)-14-(cyclopentyloxycarbonylamino)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 70938560) is [(4R,6S,7Z,14R,18S)-14-(cyclopentyloxycarbonylamino)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(4R,6S,7Z,14R,18S)-14-(cyclopentyloxycarbonylamino)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(4R,6S,7Z,14R,18S)-14-(cyclopentyloxycarbonylamino)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is O=C(N[C@@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)N2CCC(F)(F)C2)NC(=O)C2C[C@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O)OC1CCCC1.

What is the InChIKey of [(4R,6S,7Z,14R,18S)-14-(cyclopentyloxycarbonylamino)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is FULKAIUZZHQWJI-HOCGPOHUSA-N. The full InChI is InChI=1S/C37H48F2N6O9S/c38-36(39)16-17-44(23-36)55(51,52)42-33(48)37-19-26(37)12-4-2-1-3-5-15-29(40-34(49)53-27-13-8-9-14-27)32(47)45-22-28(18-30(45)31(46)41-37)54-35(50)43-20-24-10-6-7-11-25(24)21-43/h4,6-7,10-12,26-30H,1-3,5,8-9,13-23H2,(H,40,49)(H,41,46)(H,42,48)/b12-4-/t26-,28+,29-,30?,37-/m1/s1.

What are the key properties of [(4R,6S,7Z,14R,18S)-14-(cyclopentyloxycarbonylamino)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

[(4R,6S,7Z,14R,18S)-14-(cyclopentyloxycarbonylamino)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 790.89 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6S,7Z,14R,18S)-14-(cyclopentyloxycarbonylamino)-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 70938560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).