tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

About tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 71005399) has the molecular formula C39H54N6O9S and a molecular weight of 782.96 g/mol. Its IUPAC name is tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID	71005399
Molecular Formula	C39H54N6O9S
Molecular Weight	782.96 g/mol
Exact Mass	782.37
IUPAC Name	tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILES	COc1ccc2nc(C)c(O[C@@H]3CC4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc2c1
InChI	InChI=1S/C39H54N6O9S/c1-22-11-9-10-12-25-20-39(25,35(48)44-55(50,51)38(7)15-16-38)43-32(46)30-19-27(53-33-24(3)40-28-14-13-26(52-8)18-29(28)41-33)21-45(30)34(47)31(23(2)17-22)42-36(49)54-37(4,5)6/h10,12-14,18,22-23,25,27,30-31H,9,11,15-17,19-21H2,1-8H3,(H,42,49)(H,43,46)(H,44,48)/b12-10-/t22-,23-,25-,27-,30?,31+,39-/m1/s1
InChIKey	FTNMAZQJQWSTRO-MIKWGAKJSA-N
XLogP	4.07
TPSA	195.22 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.96
LogP ≤ 5	4.07
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-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71005399) is tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2nc(C)c(O[C@@H]3CC4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc2c1.

What is the InChIKey of tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is FTNMAZQJQWSTRO-MIKWGAKJSA-N. The full InChI is InChI=1S/C39H54N6O9S/c1-22-11-9-10-12-25-20-39(25,35(48)44-55(50,51)38(7)15-16-38)43-32(46)30-19-27(53-33-24(3)40-28-14-13-26(52-8)18-29(28)41-33)21-45(30)34(47)31(23(2)17-22)42-36(49)54-37(4,5)6/h10,12-14,18,22-23,25,27,30-31H,9,11,15-17,19-21H2,1-8H3,(H,42,49)(H,43,46)(H,44,48)/b12-10-/t22-,23-,25-,27-,30?,31+,39-/m1/s1.

What are the key properties of tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 782.96 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 71005399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).