[(1S,4R,6S,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate

C39H52N4O10S — CID 158485512

About [(1S,4R,6S,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 158485512) has the molecular formula C39H52N4O10S and a molecular weight of 768.93 g/mol. Its IUPAC name is [(1S,4R,6S,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 158485512
• Molecular Formula: C39H52N4O10S
• Molecular Weight: 768.93 g/mol
• Exact Mass: 768.34
• IUPAC Name: [(1S,4R,6S,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: COCC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=C=CCCCCC[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/C39H52N4O10S/c1-37(2,3)53-32(44)19-26-13-9-7-5-6-8-10-16-29-21-39(29,35(47)41-54(49,50)38(17-18-38)25-51-4)40-33(45)31-20-30(24-43(31)34(26)46)52-36(48)42-22-27-14-11-12-15-28(27)23-42/h8,11-12,14-16,26,29-31H,5-7,9,13,17-25H2,1-4H3,(H,40,45)(H,41,47)/t10?,26-,29-,30-,31+,39-/m1/s1
• InChIKey: HIAYGYLHRPMVQG-XNDUJTJGSA-N
• XLogP: 3.63
• TPSA: 177.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.93
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate (CID 158485512) is [(1S,4R,6S,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate is COCC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=C=CCCCCC[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,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is HIAYGYLHRPMVQG-XNDUJTJGSA-N. The full InChI is InChI=1S/C39H52N4O10S/c1-37(2,3)53-32(44)19-26-13-9-7-5-6-8-10-16-29-21-39(29,35(47)41-54(49,50)38(17-18-38)25-51-4)40-33(45)31-20-30(24-43(31)34(26)46)52-36(48)42-22-27-14-11-12-15-28(27)23-42/h8,11-12,14-16,26,29-31H,5-7,9,13,17-25H2,1-4H3,(H,40,45)(H,41,47)/t10?,26-,29-,30-,31+,39-/m1/s1.

What are the key properties of [(1S,4R,6S,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 768.93 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,15R,19R)-4-[[1-(methoxymethyl)cyclopropyl]sulfonylcarbamoyl]-15-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 158485512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).