4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C34H36N2O5 — CID 3417482

IUPAC4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)C3c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C34H36N2O5/c1-34(2,3)24-13-9-22(10-14-24)33-32-27(19-23(20-29(32)37)21-11-15-25(41-4)16-12-21)35-26-7-5-6-8-28(26)36(33)30(38)17-18-31(39)40/h5-16,23,33,35H,17-20H2,1-4H3,(H,39,40)
InChIKeyBGNYIUFAMQMHFF-UHFFFAOYSA-N
MW552.67 g/mol
LogP6.76
Rot. Bonds6

About 4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 3417482) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is 4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
PubChem CID3417482
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Name4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)C3c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C34H36N2O5/c1-34(2,3)24-13-9-22(10-14-24)33-32-27(19-23(20-29(32)37)21-11-15-25(41-4)16-12-21)35-26-7-5-6-8-28(26)36(33)30(38)17-18-31(39)40/h5-16,23,33,35H,17-20H2,1-4H3,(H,39,40)
InChIKeyBGNYIUFAMQMHFF-UHFFFAOYSA-N
XLogP6.76
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[9-(4-tert-butylphenyl)-7-oxo-6-pyridin-4-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 3652613
4-[(6R,9R)-9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1044436
(6R,9S)-5-acetyl-6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1410286
4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 92733058
4-[(6S,9S)-9-(4-tert-butylphenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493044
(6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 26779122
4-[(6R,9S)-6-(4-methoxyphenyl)-3-methyl-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493234
(6R,9S)-5-hexanoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41068725
(6S,9R)-5-hexanoyl-6-(4-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40994866
4-[(6S,9S)-6-(4-methoxycarbonylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1386942
4-[(6R,9S)-6-(4-methylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1212380
(6S,9R)-5-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 3417482) is 4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)C3c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
The InChIKey is BGNYIUFAMQMHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-34(2,3)24-13-9-22(10-14-24)33-32-27(19-23(20-29(32)37)21-11-15-25(41-4)16-12-21)35-26-7-5-6-8-28(26)36(33)30(38)17-18-31(39)40/h5-16,23,33,35H,17-20H2,1-4H3,(H,39,40).
What are the key properties of 4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?
4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 552.67 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-tert-butylphenyl)-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3417482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).