[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate

C30H38N4O7S — CID 15987286

About [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate

[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 15987286) has the molecular formula C30H38N4O7S and a molecular weight of 598.72 g/mol. Its IUPAC name is [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 15987286
• Molecular Formula: C30H38N4O7S
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.25
• IUPAC Name: [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)C[C@H]2C1=O
• InChI: InChI=1S/C30H38N4O7S/c1-33-13-7-3-2-4-10-21-16-30(21,28(37)32-42(39,40)23-11-12-23)31-26(35)24-14-22(15-25(24)27(33)36)41-29(38)34-17-19-8-5-6-9-20(19)18-34/h4-6,8-10,21-25H,2-3,7,11-18H2,1H3,(H,31,35)(H,32,37)/b10-4-/t21-,22-,24-,25-,30-/m1/s1
• InChIKey: DHIZATTVCPTPMT-IQGLNNTBSA-N
• XLogP: 2.22
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate (CID 15987286) is [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate is CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)C[C@H]2C1=O.

What is the InChIKey of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is DHIZATTVCPTPMT-IQGLNNTBSA-N. The full InChI is InChI=1S/C30H38N4O7S/c1-33-13-7-3-2-4-10-21-16-30(21,28(37)32-42(39,40)23-11-12-23)31-26(35)24-14-22(15-25(24)27(33)36)41-29(38)34-17-19-8-5-6-9-20(19)18-34/h4-6,8-10,21-25H,2-3,7,11-18H2,1H3,(H,31,35)(H,32,37)/b10-4-/t21-,22-,24-,25-,30-/m1/s1.

What are the key properties of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate?

[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 598.72 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 15987286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).