tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

About tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 160579898) has the molecular formula C42H57N3O9S and a molecular weight of 780.00 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

Compound Name	tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
PubChem CID	160579898
Molecular Formula	C42H57N3O9S
Molecular Weight	780.00 g/mol
Exact Mass	779.38
IUPAC Name	tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILES	CCCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)nccc2c1
InChI	InChI=1S/C42H57N3O9S/c1-7-18-52-30-12-15-33-28(20-30)16-17-43-38(33)53-31-21-35-36(46)24-42(40(49)44-55(50,51)32-13-14-32)23-29(42)11-9-8-10-26(2)19-27(3)34(39(48)45(35)25-31)22-37(47)54-41(4,5)6/h9,11-12,15-17,20,26-27,29,31-32,34-35H,7-8,10,13-14,18-19,21-25H2,1-6H3,(H,44,49)/b11-9-/t26-,27+,29+,31+,34-,35-,42+/m0/s1
InChIKey	RSAJBHMJQKWQMZ-DPUDWNRPSA-N
XLogP	6.31
TPSA	158.27 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.00
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
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 tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 160579898) is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CCCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)nccc2c1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is RSAJBHMJQKWQMZ-DPUDWNRPSA-N. The full InChI is InChI=1S/C42H57N3O9S/c1-7-18-52-30-12-15-33-28(20-30)16-17-43-38(33)53-31-21-35-36(46)24-42(40(49)44-55(50,51)32-13-14-32)23-29(42)11-9-8-10-26(2)19-27(3)34(39(48)45(35)25-31)22-37(47)54-41(4,5)6/h9,11-12,15-17,20,26-27,29,31-32,34-35H,7-8,10,13-14,18-19,21-25H2,1-6H3,(H,44,49)/b11-9-/t26-,27+,29+,31+,34-,35-,42+/m0/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 780.00 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 160579898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).