(E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate

C25H29BrN2O7 — CID 5282434

IUPAC(E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
SMILESCC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H25BrN2O3.C4H4O4/c1-3-20-8-4-9-23-10-7-15-14-6-5-13(22)11-16(14)24(17(15)18(20)23)21(26,12-20)19(25)27-2;5-3(6)1-2-4(7)8/h5-6,11,18,26H,3-4,7-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,20+,21+;/m1./s1
InChIKeyCKCVTPQYFOMHFD-HPJCWFBOSA-N
MW549.42 g/mol
LogP3.43
Rot. Bonds4

About (E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate

(E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate (PubChem CID 5282434) has the molecular formula C25H29BrN2O7 and a molecular weight of 549.42 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
PubChem CID5282434
Molecular FormulaC25H29BrN2O7
Molecular Weight549.42 g/mol
Exact Mass548.12
IUPAC Name(E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
SMILESCC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H25BrN2O3.C4H4O4/c1-3-20-8-4-9-23-10-7-15-14-6-5-13(22)11-16(14)24(17(15)18(20)23)21(26,12-20)19(25)27-2;5-3(6)1-2-4(7)8/h5-6,11,18,26H,3-4,7-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,20+,21+;/m1./s1
InChIKeyCKCVTPQYFOMHFD-HPJCWFBOSA-N
XLogP3.43
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.42
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate?
The IUPAC name of (E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate (CID 5282434) is (E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate.
What is the SMILES notation for (E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate?
The canonical SMILES for (E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate is CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate?
The InChIKey is CKCVTPQYFOMHFD-HPJCWFBOSA-N. The full InChI is InChI=1S/C21H25BrN2O3.C4H4O4/c1-3-20-8-4-9-23-10-7-15-14-6-5-13(22)11-16(14)24(17(15)18(20)23)21(26,12-20)19(25)27-2;5-3(6)1-2-4(7)8/h5-6,11,18,26H,3-4,7-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,20+,21+;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate?
(E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate has a molecular weight of 549.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate is sourced from PubChem (CID 5282434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).