[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] 4-phenylbenzoate

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] 4-phenylbenzoate

[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] 4-phenylbenzoate (PubChem CID 73227125) has the molecular formula C38H46N4O10S and a molecular weight of 750.87 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] 4-phenylbenzoate.

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] 4-phenylbenzoate
PubChem CID	73227125
Molecular Formula	C38H46N4O10S
Molecular Weight	750.87 g/mol
Exact Mass	750.29
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] 4-phenylbenzoate
SMILES	CC(C)(C)OC(=O)NC1CCCOCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)c3ccc(-c4ccccc4)cc3)CN2C1=O
InChI	InChI=1S/C38H46N4O10S/c1-37(2,3)52-36(47)39-30-12-8-20-50-19-7-11-27-22-38(27,35(46)41-53(48,49)29-17-18-29)40-32(43)31-21-28(23-42(31)33(30)44)51-34(45)26-15-13-25(14-16-26)24-9-5-4-6-10-24/h4-7,9-11,13-16,27-31H,8,12,17-23H2,1-3H3,(H,39,47)(H,40,43)(H,41,46)
InChIKey	XKKPSOSRRBXTMY-UHFFFAOYSA-N
XLogP	3.22
TPSA	186.51 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.87
LogP ≤ 5	3.22
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] 4-phenylbenzoate?

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] 4-phenylbenzoate (CID 73227125) 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] 4-phenylbenzoate.

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] 4-phenylbenzoate?

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] 4-phenylbenzoate is CC(C)(C)OC(=O)NC1CCCOCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)c3ccc(-c4ccccc4)cc3)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] 4-phenylbenzoate?

The InChIKey is XKKPSOSRRBXTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O10S/c1-37(2,3)52-36(47)39-30-12-8-20-50-19-7-11-27-22-38(27,35(46)41-53(48,49)29-17-18-29)40-32(43)31-21-28(23-42(31)33(30)44)51-34(45)26-15-13-25(14-16-26)24-9-5-4-6-10-24/h4-7,9-11,13-16,27-31H,8,12,17-23H2,1-3H3,(H,39,47)(H,40,43)(H,41,46).

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] 4-phenylbenzoate?

[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] 4-phenylbenzoate has a molecular weight of 750.87 g/mol, XLogP of 3.22, 7 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] 4-phenylbenzoate is sourced from PubChem (CID 73227125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).