tert-butyl N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

About tert-butyl N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 71131595) has the molecular formula C37H50N6O9S and a molecular weight of 754.91 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID	71131595
Molecular Formula	C37H50N6O9S
Molecular Weight	754.91 g/mol
Exact Mass	754.34
IUPAC Name	tert-butyl N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILES	COc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\[C@@H](C)CCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cnc2c1
InChI	InChI=1S/C37H50N6O9S/c1-21-8-7-9-22(2)31(40-35(47)52-36(3,4)5)33(45)43-20-25(51-30-19-38-28-16-24(50-6)12-15-27(28)39-30)17-29(43)32(44)41-37(18-23(37)11-10-21)34(46)42-53(48,49)26-13-14-26/h10-12,15-16,19,21-23,25-26,29,31H,7-9,13-14,17-18,20H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/b11-10-/t21-,22+,23+,25+,29-,31-,37+/m0/s1
InChIKey	APOVLLUJKZFUBI-GDFRYWCWSA-N
XLogP	3.38
TPSA	195.22 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.91
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
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 N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71131595) is tert-butyl N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\[C@@H](C)CCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cnc2c1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is APOVLLUJKZFUBI-GDFRYWCWSA-N. The full InChI is InChI=1S/C37H50N6O9S/c1-21-8-7-9-22(2)31(40-35(47)52-36(3,4)5)33(45)43-20-25(51-30-19-38-28-16-24(50-6)12-15-27(28)39-30)17-29(43)32(44)41-37(18-23(37)11-10-21)34(46)42-53(48,49)26-13-14-26/h10-12,15-16,19,21-23,25-26,29,31H,7-9,13-14,17-18,20H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/b11-10-/t21-,22+,23+,25+,29-,31-,37+/m0/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 754.91 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,9S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyquinoxalin-2-yl)oxy-9,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 71131595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).