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

C38H52N4O10S — CID 161198269

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

[(1S,4R,6S,7Z,14R,18R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 161198269) has the molecular formula C38H52N4O10S and a molecular weight of 756.92 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14R,18R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-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: [(1S,4R,6S,7Z,14R,18R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 161198269
• Molecular Formula: C38H52N4O10S
• Molecular Weight: 756.92 g/mol
• Exact Mass: 756.34
• IUPAC Name: [(1S,4R,6S,7Z,14R,18R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: COCC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5ccccc5C4)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C38H52N4O10S/c1-36(2,3)52-31(43)18-25-12-8-6-5-7-9-15-28-20-38(28,34(46)40-53(48,49)37(16-17-37)24-50-4)39-32(44)30-19-29(23-42(30)33(25)45)51-35(47)41-21-26-13-10-11-14-27(26)22-41/h9-11,13-15,25,28-30H,5-8,12,16-24H2,1-4H3,(H,39,44)(H,40,46)/b15-9-/t25-,28-,29-,30+,38-/m1/s1
• InChIKey: UUQILSYSZVQJHY-MXEFMLEPSA-N
• XLogP: 3.48
• TPSA: 177.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.92
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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,14R,18R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-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 [(1S,4R,6S,7Z,14R,18R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 161198269) is [(1S,4R,6S,7Z,14R,18R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-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 [(1S,4R,6S,7Z,14R,18R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-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 [(1S,4R,6S,7Z,14R,18R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is COCC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5ccccc5C4)C[C@H]2C(=O)N3)CC1.

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

The InChIKey is UUQILSYSZVQJHY-MXEFMLEPSA-N. The full InChI is InChI=1S/C38H52N4O10S/c1-36(2,3)52-31(43)18-25-12-8-6-5-7-9-15-28-20-38(28,34(46)40-53(48,49)37(16-17-37)24-50-4)39-32(44)30-19-29(23-42(30)33(25)45)51-35(47)41-21-26-13-10-11-14-27(26)22-41/h9-11,13-15,25,28-30H,5-8,12,16-24H2,1-4H3,(H,39,44)(H,40,46)/b15-9-/t25-,28-,29-,30+,38-/m1/s1.

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

[(1S,4R,6S,7Z,14R,18R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-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 756.92 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14R,18R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-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 161198269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).