[4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate

About [4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate

[4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate (PubChem CID 86612081) has the molecular formula C32H48N4O10S and a molecular weight of 680.82 g/mol. Its IUPAC name is [4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name	[4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate
PubChem CID	86612081
Molecular Formula	C32H48N4O10S
Molecular Weight	680.82 g/mol
Exact Mass	680.31
IUPAC Name	[4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate
SMILES	CC(C)(C)OC(=O)NC1CCCOCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)C3CCCCC3)CN2C1=O
InChI	InChI=1S/C32H48N4O10S/c1-31(2,3)46-30(41)33-24-12-8-16-44-15-7-11-21-18-32(21,29(40)35-47(42,43)23-13-14-23)34-26(37)25-17-22(19-36(25)27(24)38)45-28(39)20-9-5-4-6-10-20/h7,11,20-25H,4-6,8-10,12-19H2,1-3H3,(H,33,41)(H,34,37)(H,35,40)
InChIKey	OIEUMZKJRWMSQF-UHFFFAOYSA-N
XLogP	1.82
TPSA	186.51 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.82
LogP ≤ 5	1.82
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 [4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate?

The IUPAC name of [4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate (CID 86612081) is [4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate.

What is the SMILES notation for [4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate?

The canonical SMILES for [4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate is CC(C)(C)OC(=O)NC1CCCOCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)C3CCCCC3)CN2C1=O.

What is the InChIKey of [4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate?

The InChIKey is OIEUMZKJRWMSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O10S/c1-31(2,3)46-30(41)33-24-12-8-16-44-15-7-11-21-18-32(21,29(40)35-47(42,43)23-13-14-23)34-26(37)25-17-22(19-36(25)27(24)38)45-28(39)20-9-5-4-6-10-20/h7,11,20-25H,4-6,8-10,12-19H2,1-3H3,(H,33,41)(H,34,37)(H,35,40).

What are the key properties of [4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate?

[4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate has a molecular weight of 680.82 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate is sourced from PubChem (CID 86612081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).