tert-butyl 2-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

About tert-butyl 2-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 157072809) has the molecular formula C39H52N4O9S and a molecular weight of 752.93 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

Compound Name	tert-butyl 2-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
PubChem CID	157072809
Molecular Formula	C39H52N4O9S
Molecular Weight	752.93 g/mol
Exact Mass	752.35
IUPAC Name	tert-butyl 2-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILES	COc1ccc2ncc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\[C@@H](C)CCC[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)nc2c1
InChI	InChI=1S/C39H52N4O9S/c1-23-8-7-9-24(2)29(18-35(45)52-38(3,4)5)36(46)43-22-27(51-34-21-40-30-15-12-26(50-6)16-31(30)41-34)17-32(43)33(44)20-39(19-25(39)11-10-23)37(47)42-53(48,49)28-13-14-28/h10-12,15-16,21,23-25,27-29,32H,7-9,13-14,17-20,22H2,1-6H3,(H,42,47)/b11-10-/t23-,24+,25+,27+,29-,32-,39+/m0/s1
InChIKey	WRFRCDDCEFJRJK-QZZQEROMSA-N
XLogP	4.92
TPSA	171.16 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.93
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 157072809) is tert-butyl 2-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-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,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1ccc2ncc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\[C@@H](C)CCC[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)nc2c1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is WRFRCDDCEFJRJK-QZZQEROMSA-N. The full InChI is InChI=1S/C39H52N4O9S/c1-23-8-7-9-24(2)29(18-35(45)52-38(3,4)5)36(46)43-22-27(51-34-21-40-30-15-12-26(50-6)16-31(30)41-34)17-32(43)33(44)20-39(19-25(39)11-10-23)37(47)42-53(48,49)28-13-14-28/h10-12,15-16,21,23-25,27-29,32H,7-9,13-14,17-20,22H2,1-6H3,(H,42,47)/b11-10-/t23-,24+,25+,27+,29-,32-,39+/m0/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 752.93 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 157072809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).