ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate

C29H34BrN3O5 — CID 134955876

IUPACditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate
SMILESCN1c2cccc(Br)c2[C@]23CCN(C(=O)OC(C)(C)C)C(=O)[C@H]2c2ccccc2N(C(=O)OC(C)(C)C)[C@H]13
InChIInChI=1S/C29H34BrN3O5/c1-27(2,3)37-25(35)32-16-15-29-21(23(32)34)17-11-8-9-13-19(17)33(26(36)38-28(4,5)6)24(29)31(7)20-14-10-12-18(30)22(20)29/h8-14,21,24H,15-16H2,1-7H3/t21-,24+,29+/m1/s1
InChIKeyDOSVZULDTHQDNA-JICQUXPRSA-N
MW584.51 g/mol
LogP6.17
Rot. Bonds

About ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate

ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate (PubChem CID 134955876) has the molecular formula C29H34BrN3O5 and a molecular weight of 584.51 g/mol. Its IUPAC name is ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate
PubChem CID134955876
Molecular FormulaC29H34BrN3O5
Molecular Weight584.51 g/mol
Exact Mass583.17
IUPAC Nameditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate
SMILESCN1c2cccc(Br)c2[C@]23CCN(C(=O)OC(C)(C)C)C(=O)[C@H]2c2ccccc2N(C(=O)OC(C)(C)C)[C@H]13
InChIInChI=1S/C29H34BrN3O5/c1-27(2,3)37-25(35)32-16-15-29-21(23(32)34)17-11-8-9-13-19(17)33(26(36)38-28(4,5)6)24(29)31(7)20-14-10-12-18(30)22(20)29/h8-14,21,24H,15-16H2,1-7H3/t21-,24+,29+/m1/s1
InChIKeyDOSVZULDTHQDNA-JICQUXPRSA-N
XLogP6.17
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.51
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate?
The IUPAC name of ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate (CID 134955876) is ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate is CN1c2cccc(Br)c2[C@]23CCN(C(=O)OC(C)(C)C)C(=O)[C@H]2c2ccccc2N(C(=O)OC(C)(C)C)[C@H]13.
What is the InChIKey of ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate?
The InChIKey is DOSVZULDTHQDNA-JICQUXPRSA-N. The full InChI is InChI=1S/C29H34BrN3O5/c1-27(2,3)37-25(35)32-16-15-29-21(23(32)34)17-11-8-9-13-19(17)33(26(36)38-28(4,5)6)24(29)31(7)20-14-10-12-18(30)22(20)29/h8-14,21,24H,15-16H2,1-7H3/t21-,24+,29+/m1/s1.
What are the key properties of ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate?
ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate has a molecular weight of 584.51 g/mol, XLogP of 6.17, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate is sourced from PubChem (CID 134955876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).