(6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid

C26H33N3O8 — CID 123928882

IUPAC(6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid
SMILESCC(C)(C)[C@@H]1NC(=O)OCCC=CCOc2ccc3c(c2)CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O
InChIInChI=1S/C26H33N3O8/c1-26(2,3)21-22(30)29-15-19(12-20(29)23(31)32)37-25(34)28-13-16-7-8-18(11-17(16)14-28)35-9-5-4-6-10-36-24(33)27-21/h4-5,7-8,11,19-21H,6,9-10,12-15H2,1-3H3,(H,27,33)(H,31,32)/t19-,20?,21-/m1/s1
InChIKeyFSAOTKGCAWLTRT-GIBKCMNESA-N
MW515.56 g/mol
LogP2.67
Rot. Bonds1

About (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid

(6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid (PubChem CID 123928882) has the molecular formula C26H33N3O8 and a molecular weight of 515.56 g/mol. Its IUPAC name is (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid.

Molecular Properties

Compound Name(6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid
PubChem CID123928882
Molecular FormulaC26H33N3O8
Molecular Weight515.56 g/mol
Exact Mass515.23
IUPAC Name(6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid
SMILESCC(C)(C)[C@@H]1NC(=O)OCCC=CCOc2ccc3c(c2)CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O
InChIInChI=1S/C26H33N3O8/c1-26(2,3)21-22(30)29-15-19(12-20(29)23(31)32)37-25(34)28-13-16-7-8-18(11-17(16)14-28)35-9-5-4-6-10-36-24(33)27-21/h4-5,7-8,11,19-21H,6,9-10,12-15H2,1-3H3,(H,27,33)(H,31,32)/t19-,20?,21-/m1/s1
InChIKeyFSAOTKGCAWLTRT-GIBKCMNESA-N
XLogP2.67
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid with MolForge

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Related Compounds

(6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),19,23(27),24-tetraene-8-carboxylic acid
CID 123730081
methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate
CID 71499043
(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10,14-tetraene-26-carboxylic acid
CID 123586962
(1R,25S)-25-tert-butyl-3,23,26-trioxo-2,12,22-trioxa-4,24,27-triazatetracyclo[25.2.1.14,7.06,11]hentriaconta-6,8,10-triene-28-carboxylic acid
CID 90295740
methyl (1R,23S)-23-tert-butyl-3,21,24-trioxo-2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylate
CID 90295703
(1R,23S)-23-tert-butyl-3,21,24-trioxospiro[2,12,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-18,1'-cyclopropane]-26-carboxylic acid
CID 90295666
(8S,11S)-11-tert-butyl-N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4,10,13,22-tetraoxo-5,14,21-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxamide
CID 71498998
methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate
CID 143402851
methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate
CID 45380171
(1R,23S)-23-tert-butyl-18,18-dimethyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,12,21,24-tetraoxo-2,20-dioxa-4,13,22,25-tetrazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid;(1R,23S)-23-tert-butyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylic acid
CID 161444595
methyl (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylate
CID 90295682
methyl (1R,22S)-22-tert-butyl-3,20,23-trioxospiro[2,12,19-trioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10-triene-17,1'-cyclopropane]-25-carboxylate
CID 90295677

Frequently Asked Questions

What is the IUPAC name of (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid?
The IUPAC name of (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid (CID 123928882) is (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid.
What is the SMILES notation for (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid?
The canonical SMILES for (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid is CC(C)(C)[C@@H]1NC(=O)OCCC=CCOc2ccc3c(c2)CN(C3)C(=O)O[C@@H]2CC(C(=O)O)N(C2)C1=O.
What is the InChIKey of (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid?
The InChIKey is FSAOTKGCAWLTRT-GIBKCMNESA-N. The full InChI is InChI=1S/C26H33N3O8/c1-26(2,3)21-22(30)29-15-19(12-20(29)23(31)32)37-25(34)28-13-16-7-8-18(11-17(16)14-28)35-9-5-4-6-10-36-24(33)27-21/h4-5,7-8,11,19-21H,6,9-10,12-15H2,1-3H3,(H,27,33)(H,31,32)/t19-,20?,21-/m1/s1.
What are the key properties of (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid?
(6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid has a molecular weight of 515.56 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11S)-11-tert-butyl-4,10,13-trioxo-5,14,20-trioxa-3,9,12-triazatetracyclo[19.3.1.13,24.16,9]heptacosa-1(24),17,21(25),22-tetraene-8-carboxylic acid is sourced from PubChem (CID 123928882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).