[(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate

C40H53N7O10S — CID 91511729

About [(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate

[(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 91511729) has the molecular formula C40H53N7O10S and a molecular weight of 823.97 g/mol. Its IUPAC name is [(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 91511729
• Molecular Formula: C40H53N7O10S
• Molecular Weight: 823.97 g/mol
• Exact Mass: 823.36
• IUPAC Name: [(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)N3Cc4ccc(OCCn5cccn5)cc4C3)CN2C1=O
• InChI: InChI=1S/C40H53N7O10S/c1-39(2,3)57-37(51)42-32-11-8-6-4-5-7-10-28-22-40(28,36(50)44-58(53,54)31-14-15-31)43-34(48)33-21-30(25-47(33)35(32)49)56-38(52)45-23-26-12-13-29(20-27(26)24-45)55-19-18-46-17-9-16-41-46/h7,9-10,12-13,16-17,20,28,30-33H,4-6,8,11,14-15,18-19,21-25H2,1-3H3,(H,42,51)(H,43,48)(H,44,50)/t28-,30-,32+,33?,40-/m1/s1
• InChIKey: WEBLJKHIRSUEEQ-HVOMKVSVSA-N
• XLogP: 3.28
• TPSA: 207.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.97
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate (CID 91511729) is [(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)N3Cc4ccc(OCCn5cccn5)cc4C3)CN2C1=O.

What is the InChIKey of [(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is WEBLJKHIRSUEEQ-HVOMKVSVSA-N. The full InChI is InChI=1S/C40H53N7O10S/c1-39(2,3)57-37(51)42-32-11-8-6-4-5-7-10-28-22-40(28,36(50)44-58(53,54)31-14-15-31)43-34(48)33-21-30(25-47(33)35(32)49)56-38(52)45-23-26-12-13-29(20-27(26)24-45)55-19-18-46-17-9-16-41-46/h7,9-10,12-13,16-17,20,28,30-33H,4-6,8,11,14-15,18-19,21-25H2,1-3H3,(H,42,51)(H,43,48)(H,44,50)/t28-,30-,32+,33?,40-/m1/s1.

What are the key properties of [(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?

[(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 823.97 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 91511729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).