[(7Z)-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] 2-phenylbutanoate

About [(7Z)-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] 2-phenylbutanoate

[(7Z)-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] 2-phenylbutanoate (PubChem CID 140513025) has the molecular formula C35H48N4O10S and a molecular weight of 716.85 g/mol. Its IUPAC name is [(7Z)-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] 2-phenylbutanoate.

Molecular Properties

Compound Name	[(7Z)-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] 2-phenylbutanoate
PubChem CID	140513025
Molecular Formula	C35H48N4O10S
Molecular Weight	716.85 g/mol
Exact Mass	716.31
IUPAC Name	[(7Z)-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] 2-phenylbutanoate
SMILES	CCC(C(=O)OC1CC2C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\COCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1)c1ccccc1
InChI	InChI=1S/C35H48N4O10S/c1-5-26(22-11-7-6-8-12-22)31(42)48-24-19-28-29(40)37-35(32(43)38-50(45,46)25-15-16-25)20-23(35)13-9-17-47-18-10-14-27(30(41)39(28)21-24)36-33(44)49-34(2,3)4/h6-9,11-13,23-28H,5,10,14-21H2,1-4H3,(H,36,44)(H,37,40)(H,38,43)/b13-9-
InChIKey	ZUNNQXNWDGEGAX-LCYFTJDESA-N
XLogP	2.44
TPSA	186.51 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.85
LogP ≤ 5	2.44
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 [(7Z)-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] 2-phenylbutanoate?

The IUPAC name of [(7Z)-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] 2-phenylbutanoate (CID 140513025) is [(7Z)-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] 2-phenylbutanoate.

What is the SMILES notation for [(7Z)-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] 2-phenylbutanoate?

The canonical SMILES for [(7Z)-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] 2-phenylbutanoate is CCC(C(=O)OC1CC2C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\COCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1)c1ccccc1.

What is the InChIKey of [(7Z)-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] 2-phenylbutanoate?

The InChIKey is ZUNNQXNWDGEGAX-LCYFTJDESA-N. The full InChI is InChI=1S/C35H48N4O10S/c1-5-26(22-11-7-6-8-12-22)31(42)48-24-19-28-29(40)37-35(32(43)38-50(45,46)25-15-16-25)20-23(35)13-9-17-47-18-10-14-27(30(41)39(28)21-24)36-33(44)49-34(2,3)4/h6-9,11-13,23-28H,5,10,14-21H2,1-4H3,(H,36,44)(H,37,40)(H,38,43)/b13-9-.

What are the key properties of [(7Z)-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] 2-phenylbutanoate?

[(7Z)-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] 2-phenylbutanoate has a molecular weight of 716.85 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(7Z)-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] 2-phenylbutanoate is sourced from PubChem (CID 140513025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).