tert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C33H46N2O8S — CID 158740897

IUPACtert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)OCCc2ccccc2)CC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C33H46N2O8S/c1-32(2,3)43-29(37)21-25-15-10-5-4-6-11-16-26-22-33(26,23-28(36)27-17-12-19-35(27)30(25)38)31(39)34-44(40,41)42-20-18-24-13-8-7-9-14-24/h7-9,11,13-14,16,25-27H,4-6,10,12,15,17-23H2,1-3H3,(H,34,39)/b16-11-/t25-,26-,27+,33-/m1/s1
InChIKeyIMGXYMPDUUUXOG-HNHYTVNFSA-N
MW630.80 g/mol
LogP4.43
Rot. Bonds8

About tert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 158740897) has the molecular formula C33H46N2O8S and a molecular weight of 630.80 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
PubChem CID158740897
Molecular FormulaC33H46N2O8S
Molecular Weight630.80 g/mol
Exact Mass630.30
IUPAC Nametert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)OCCc2ccccc2)CC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C33H46N2O8S/c1-32(2,3)43-29(37)21-25-15-10-5-4-6-11-16-26-22-33(26,23-28(36)27-17-12-19-35(27)30(25)38)31(39)34-44(40,41)42-20-18-24-13-8-7-9-14-24/h7-9,11,13-14,16,25-27H,4-6,10,12,15,17-23H2,1-3H3,(H,34,39)/b16-11-/t25-,26-,27+,33-/m1/s1
InChIKeyIMGXYMPDUUUXOG-HNHYTVNFSA-N
XLogP4.43
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.80
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate with MolForge

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Related Compounds

tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 153040454
tert-butyl N-[(4R,6S,14S)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90777549
ethyl 3-[[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]quinoxaline-2-carboxylate
CID 123916997
tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-(4-bromo-1-propan-2-ylbenzimidazol-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 58213127
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 157354644
tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-7-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
CID 157424047
tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
CID 160641819
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 158766468
(1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 160731382
ethyl (1S,4S,6R,7Z,14R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 118012095
tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-[4-(4-benzyl-5-methyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 58213360
2-methoxyethyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
CID 157372322

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 158740897) is tert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-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,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)OCCc2ccccc2)CC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The InChIKey is IMGXYMPDUUUXOG-HNHYTVNFSA-N. The full InChI is InChI=1S/C33H46N2O8S/c1-32(2,3)43-29(37)21-25-15-10-5-4-6-11-16-26-22-33(26,23-28(36)27-17-12-19-35(27)30(25)38)31(39)34-44(40,41)42-20-18-24-13-8-7-9-14-24/h7-9,11,13-14,16,25-27H,4-6,10,12,15,17-23H2,1-3H3,(H,34,39)/b16-11-/t25-,26-,27+,33-/m1/s1.
What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
tert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 630.80 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,4R,6S,7Z,14R)-2,15-dioxo-4-(2-phenylethoxysulfonylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 158740897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).