(2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid

C29H23N3O5 — CID 139448767

IUPAC(2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid
SMILESO=C1Cc2ccccc2N(C(=O)N2CCN(C(=O)C#Cc3ccccc3)C[C@H]2C(=O)O)c2ccccc21
InChIInChI=1S/C29H23N3O5/c33-26-18-21-10-4-6-12-23(21)32(24-13-7-5-11-22(24)26)29(37)31-17-16-30(19-25(31)28(35)36)27(34)15-14-20-8-2-1-3-9-20/h1-13,25H,16-19H2,(H,35,36)/t25-/m0/s1
InChIKeyOIRJLRVHSBXDLR-VWLOTQADSA-N
MW493.52 g/mol
LogP3.33
Rot. Bonds1

About (2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid

(2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid (PubChem CID 139448767) has the molecular formula C29H23N3O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is (2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid
PubChem CID139448767
Molecular FormulaC29H23N3O5
Molecular Weight493.52 g/mol
Exact Mass493.16
IUPAC Name(2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid
SMILESO=C1Cc2ccccc2N(C(=O)N2CCN(C(=O)C#Cc3ccccc3)C[C@H]2C(=O)O)c2ccccc21
InChIInChI=1S/C29H23N3O5/c33-26-18-21-10-4-6-12-23(21)32(24-13-7-5-11-22(24)26)29(37)31-17-16-30(19-25(31)28(35)36)27(34)15-14-20-8-2-1-3-9-20/h1-13,25H,16-19H2,(H,35,36)/t25-/m0/s1
InChIKeyOIRJLRVHSBXDLR-VWLOTQADSA-N
XLogP3.33
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid
CID 155473197
(3S)-3-N-methylsulfonyl-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide
CID 166897251
(3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide
CID 166897316
ethane;5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide
CID 143893495
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 75382325
1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid
CID 63007154
1-(3-hydroxypyrrolidin-1-yl)-3-phenylprop-2-yn-1-one
CID 62917934
(2S)-4-(2,2-diphenylacetyl)-1-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid
CID 139448524
(2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
CID 139448722
1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-yn-1-one
CID 43502658
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one
CID 112627474
4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid
CID 24708728

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid (CID 139448767) is (2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid is O=C1Cc2ccccc2N(C(=O)N2CCN(C(=O)C#Cc3ccccc3)C[C@H]2C(=O)O)c2ccccc21.
What is the InChIKey of (2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid?
The InChIKey is OIRJLRVHSBXDLR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H23N3O5/c33-26-18-21-10-4-6-12-23(21)32(24-13-7-5-11-22(24)26)29(37)31-17-16-30(19-25(31)28(35)36)27(34)15-14-20-8-2-1-3-9-20/h1-13,25H,16-19H2,(H,35,36)/t25-/m0/s1.
What are the key properties of (2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid?
(2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid has a molecular weight of 493.52 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 139448767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).