[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C35H46N4O11S — CID 140513042

About [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 140513042) has the molecular formula C35H46N4O11S and a molecular weight of 730.84 g/mol. Its IUPAC name is [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

• Compound Name: [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• PubChem CID: 140513042
• Molecular Formula: C35H46N4O11S
• Molecular Weight: 730.84 g/mol
• Exact Mass: 730.29
• IUPAC Name: [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)c3ccc4c(c3)OCCO4)CN2C1=O
• InChI: InChI=1S/C35H46N4O11S/c1-34(2,3)50-33(44)36-25-10-8-6-4-5-7-9-22-19-35(22,32(43)38-51(45,46)24-12-13-24)37-29(40)26-18-23(20-39(26)30(25)41)49-31(42)21-11-14-27-28(17-21)48-16-15-47-27/h7,9,11,14,17,22-26H,4-6,8,10,12-13,15-16,18-20H2,1-3H3,(H,36,44)(H,37,40)(H,38,43)/b9-7-
• InChIKey: LEJWYGQSWUYFCB-CLFYSBASSA-N
• XLogP: 2.48
• TPSA: 195.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.84
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The IUPAC name of [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 140513042) is [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

What is the SMILES notation for [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The canonical SMILES for [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)c3ccc4c(c3)OCCO4)CN2C1=O.

What is the InChIKey of [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

The InChIKey is LEJWYGQSWUYFCB-CLFYSBASSA-N. The full InChI is InChI=1S/C35H46N4O11S/c1-34(2,3)50-33(44)36-25-10-8-6-4-5-7-9-22-19-35(22,32(43)38-51(45,46)24-12-13-24)37-29(40)26-18-23(20-39(26)30(25)41)49-31(42)21-11-14-27-28(17-21)48-16-15-47-27/h7,9,11,14,17,22-26H,4-6,8,10,12-13,15-16,18-20H2,1-3H3,(H,36,44)(H,37,40)(H,38,43)/b9-7-.

What are the key properties of [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?

[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 730.84 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 140513042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).