methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate

C30H38BrN3O9S — CID 88938887

IUPACmethyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate
SMILESCOC(=O)[C@@]12CC1/C=C\CCCC/C=C(\NC(=O)OC(C)(C)C)C(=O)N1CC(OS(=O)(=O)c3ccc(Br)cc3)CC1C(=O)N2
InChIInChI=1S/C30H38BrN3O9S/c1-29(2,3)42-28(38)32-23-11-9-7-5-6-8-10-19-17-30(19,27(37)41-4)33-25(35)24-16-21(18-34(24)26(23)36)43-44(39,40)22-14-12-20(31)13-15-22/h8,10-15,19,21,24H,5-7,9,16-18H2,1-4H3,(H,32,38)(H,33,35)/b10-8-,23-11-/t19?,21?,24?,30-/m1/s1
InChIKeyJCLWVAFSFPPXRM-OZVIQJSVSA-N
MW696.62 g/mol
LogP3.71
Rot. Bonds5

About methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate

methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate (PubChem CID 88938887) has the molecular formula C30H38BrN3O9S and a molecular weight of 696.62 g/mol. Its IUPAC name is methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate
PubChem CID88938887
Molecular FormulaC30H38BrN3O9S
Molecular Weight696.62 g/mol
Exact Mass695.15
IUPAC Namemethyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate
SMILESCOC(=O)[C@@]12CC1/C=C\CCCC/C=C(\NC(=O)OC(C)(C)C)C(=O)N1CC(OS(=O)(=O)c3ccc(Br)cc3)CC1C(=O)N2
InChIInChI=1S/C30H38BrN3O9S/c1-29(2,3)42-28(38)32-23-11-9-7-5-6-8-10-19-17-30(19,27(37)41-4)33-25(35)24-16-21(18-34(24)26(23)36)43-44(39,40)22-14-12-20(31)13-15-22/h8,10-15,19,21,24H,5-7,9,16-18H2,1-4H3,(H,32,38)(H,33,35)/b10-8-,23-11-/t19?,21?,24?,30-/m1/s1
InChIKeyJCLWVAFSFPPXRM-OZVIQJSVSA-N
XLogP3.71
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.62
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate with MolForge

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Related Compounds

methyl 18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 76604968
ethyl 18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 76602499
methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 89374282
[(1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate
CID 89171964
(1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-14-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 87452075
methyl 18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68617496
ethyl (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70316392
(1S,4R,6R,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59554495
4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 162174383
methyl (1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58388263
ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 59838982
methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 71205270

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate?
The IUPAC name of methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate (CID 88938887) is methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate.
What is the SMILES notation for methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate?
The canonical SMILES for methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate is COC(=O)[C@@]12CC1/C=C\CCCC/C=C(\NC(=O)OC(C)(C)C)C(=O)N1CC(OS(=O)(=O)c3ccc(Br)cc3)CC1C(=O)N2.
What is the InChIKey of methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate?
The InChIKey is JCLWVAFSFPPXRM-OZVIQJSVSA-N. The full InChI is InChI=1S/C30H38BrN3O9S/c1-29(2,3)42-28(38)32-23-11-9-7-5-6-8-10-19-17-30(19,27(37)41-4)33-25(35)24-16-21(18-34(24)26(23)36)43-44(39,40)22-14-12-20(31)13-15-22/h8,10-15,19,21,24H,5-7,9,16-18H2,1-4H3,(H,32,38)(H,33,35)/b10-8-,23-11-/t19?,21?,24?,30-/m1/s1.
What are the key properties of methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate?
methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate has a molecular weight of 696.62 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,7Z,13Z)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadeca-7,13-diene-4-carboxylate is sourced from PubChem (CID 88938887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).