[(7E)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-cyanobenzoate

About [(7E)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-cyanobenzoate

[(7E)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-cyanobenzoate (PubChem CID 68500146) has the molecular formula C34H43N5O9S and a molecular weight of 697.81 g/mol. Its IUPAC name is [(7E)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-cyanobenzoate.

Molecular Properties

Compound Name	[(7E)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-cyanobenzoate
PubChem CID	68500146
Molecular Formula	C34H43N5O9S
Molecular Weight	697.81 g/mol
Exact Mass	697.28
IUPAC Name	[(7E)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-cyanobenzoate
SMILES	CC(C)(C)OC(=O)NC1CCCCC/C=C/C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)c3cccc(C#N)c3)CN2C1=O
InChI	InChI=1S/C34H43N5O9S/c1-33(2,3)48-32(44)36-26-13-8-6-4-5-7-12-23-18-34(23,31(43)38-49(45,46)25-14-15-25)37-28(40)27-17-24(20-39(27)29(26)41)47-30(42)22-11-9-10-21(16-22)19-35/h7,9-12,16,23-27H,4-6,8,13-15,17-18,20H2,1-3H3,(H,36,44)(H,37,40)(H,38,43)/b12-7+
InChIKey	KBLDZIZJXAIQGN-KPKJPENVSA-N
XLogP	2.58
TPSA	201.07 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.81
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [(7E)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-cyanobenzoate (CID 68500146) is [(7E)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-cyanobenzoate.

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

The canonical SMILES for [(7E)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-cyanobenzoate is CC(C)(C)OC(=O)NC1CCCCC/C=C/C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)c3cccc(C#N)c3)CN2C1=O.

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

The InChIKey is KBLDZIZJXAIQGN-KPKJPENVSA-N. The full InChI is InChI=1S/C34H43N5O9S/c1-33(2,3)48-32(44)36-26-13-8-6-4-5-7-12-23-18-34(23,31(43)38-49(45,46)25-14-15-25)37-28(40)27-17-24(20-39(27)29(26)41)47-30(42)22-11-9-10-21(16-22)19-35/h7,9-12,16,23-27H,4-6,8,13-15,17-18,20H2,1-3H3,(H,36,44)(H,37,40)(H,38,43)/b12-7+.

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

[(7E)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-cyanobenzoate has a molecular weight of 697.81 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(7E)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-cyanobenzoate is sourced from PubChem (CID 68500146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).