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

C32H33N3O4 — CID 1493044

IUPAC4-[(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
SMILESCC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2cccnc2)cc1
InChIInChI=1S/C32H33N3O4/c1-32(2,3)23-12-10-20(11-13-23)22-17-25-30(27(36)18-22)31(21-7-6-16-33-19-21)35(28(37)14-15-29(38)39)26-9-5-4-8-24(26)34-25/h4-13,16,19,22,31,34H,14-15,17-18H2,1-3H3,(H,38,39)/t22-,31-/m0/s1
InChIKeyFFJPCMOQWXRXQZ-UGDMGKLASA-N
MW523.63 g/mol
LogP6.14
Rot. Bonds5

About 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

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 (PubChem CID 1493044) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID1493044
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC Name4-[(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
SMILESCC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2cccnc2)cc1
InChIInChI=1S/C32H33N3O4/c1-32(2,3)23-12-10-20(11-13-23)22-17-25-30(27(36)18-22)31(21-7-6-16-33-19-21)35(28(37)14-15-29(38)39)26-9-5-4-8-24(26)34-25/h4-13,16,19,22,31,34H,14-15,17-18H2,1-3H3,(H,38,39)/t22-,31-/m0/s1
InChIKeyFFJPCMOQWXRXQZ-UGDMGKLASA-N
XLogP6.14
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

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-[(6S,9S)-9-(4-fluorophenyl)-7-oxo-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1490542
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
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
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
(6R,9S)-5-acetyl-9-phenyl-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1131888
(6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1076208
(6R,9S)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1045178
(6R,9R)-5-acetyl-9-(4-fluorophenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1045180
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
(6S,9R)-9-(4-methoxyphenyl)-5-(3-methylbutanoyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1425539
4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1018945

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@H]3c2cccnc2)cc1.
What is the InChIKey of 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?
The InChIKey is FFJPCMOQWXRXQZ-UGDMGKLASA-N. The full InChI is InChI=1S/C32H33N3O4/c1-32(2,3)23-12-10-20(11-13-23)22-17-25-30(27(36)18-22)31(21-7-6-16-33-19-21)35(28(37)14-15-29(38)39)26-9-5-4-8-24(26)34-25/h4-13,16,19,22,31,34H,14-15,17-18H2,1-3H3,(H,38,39)/t22-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 523.63 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1493044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).