tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[(2-chloro-4,6-dimethylphenyl)carbamoyloxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-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)-18-[(2-chloro-4,6-dimethylphenyl)carbamoyloxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[(2-chloro-4,6-dimethylphenyl)carbamoyloxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 159696779) has the molecular formula C40H56ClN3O9S and a molecular weight of 790.42 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[(2-chloro-4,6-dimethylphenyl)carbamoyloxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,11S,13R,14S,18R)-18-[(2-chloro-4,6-dimethylphenyl)carbamoyloxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
PubChem CID	159696779
Molecular Formula	C40H56ClN3O9S
Molecular Weight	790.42 g/mol
Exact Mass	789.34
IUPAC Name	tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[(2-chloro-4,6-dimethylphenyl)carbamoyloxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILES	Cc1cc(C)c(NC(=O)O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c(Cl)c1
InChI	InChI=1S/C40H56ClN3O9S/c1-23-11-9-10-12-27-20-40(27,36(48)43-54(50,51)39(8)13-14-39)21-32(45)31-18-28(52-37(49)42-34-26(4)16-24(2)17-30(34)41)22-44(31)35(47)29(25(3)15-23)19-33(46)53-38(5,6)7/h10,12,16-17,23,25,27-29,31H,9,11,13-15,18-22H2,1-8H3,(H,42,49)(H,43,48)/b12-10-/t23-,25+,27+,28+,29-,31-,40+/m0/s1
InChIKey	PAUJMSFOLGIIMC-FIFJDIGDSA-N
XLogP	6.80
TPSA	165.25 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.42
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-18-[(2-chloro-4,6-dimethylphenyl)carbamoyloxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,11S,13R,14S,18R)-18-[(2-chloro-4,6-dimethylphenyl)carbamoyloxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 159696779) is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[(2-chloro-4,6-dimethylphenyl)carbamoyloxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,11S,13R,14S,18R)-18-[(2-chloro-4,6-dimethylphenyl)carbamoyloxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,11S,13R,14S,18R)-18-[(2-chloro-4,6-dimethylphenyl)carbamoyloxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is Cc1cc(C)c(NC(=O)O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c(Cl)c1.

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

The InChIKey is PAUJMSFOLGIIMC-FIFJDIGDSA-N. The full InChI is InChI=1S/C40H56ClN3O9S/c1-23-11-9-10-12-27-20-40(27,36(48)43-54(50,51)39(8)13-14-39)21-32(45)31-18-28(52-37(49)42-34-26(4)16-24(2)17-30(34)41)22-44(31)35(47)29(25(3)15-23)19-33(46)53-38(5,6)7/h10,12,16-17,23,25,27-29,31H,9,11,13-15,18-22H2,1-8H3,(H,42,49)(H,43,48)/b12-10-/t23-,25+,27+,28+,29-,31-,40+/m0/s1.

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

tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[(2-chloro-4,6-dimethylphenyl)carbamoyloxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 790.42 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[(2-chloro-4,6-dimethylphenyl)carbamoyloxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 159696779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).