(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid

C34H30N4O4 — CID 139448744

IUPAC(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
SMILESCc1ccccc1N(C(=O)N1CCN(C(=O)N2c3ccccc3C=Cc3ccccc32)[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C34H30N4O4/c1-24-11-5-8-16-28(24)37(27-14-3-2-4-15-27)33(41)35-21-22-36(31(23-35)32(39)40)34(42)38-29-17-9-6-12-25(29)19-20-26-13-7-10-18-30(26)38/h2-20,31H,21-23H2,1H3,(H,39,40)/t31-/m0/s1
InChIKeyIUQHFCCSAGKRAB-HKBQPEDESA-N
MW558.64 g/mol
LogP6.77
Rot. Bonds3

About (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid

(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid (PubChem CID 139448744) has the molecular formula C34H30N4O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
PubChem CID139448744
Molecular FormulaC34H30N4O4
Molecular Weight558.64 g/mol
Exact Mass558.23
IUPAC Name(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
SMILESCc1ccccc1N(C(=O)N1CCN(C(=O)N2c3ccccc3C=Cc3ccccc32)[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C34H30N4O4/c1-24-11-5-8-16-28(24)37(27-14-3-2-4-15-27)33(41)35-21-22-36(31(23-35)32(39)40)34(42)38-29-17-9-6-12-25(29)19-20-26-13-7-10-18-30(26)38/h2-20,31H,21-23H2,1H3,(H,39,40)/t31-/m0/s1
InChIKeyIUQHFCCSAGKRAB-HKBQPEDESA-N
XLogP6.77
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid (CID 139448744) is (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid is Cc1ccccc1N(C(=O)N1CCN(C(=O)N2c3ccccc3C=Cc3ccccc32)[C@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid?
The InChIKey is IUQHFCCSAGKRAB-HKBQPEDESA-N. The full InChI is InChI=1S/C34H30N4O4/c1-24-11-5-8-16-28(24)37(27-14-3-2-4-15-27)33(41)35-21-22-36(31(23-35)32(39)40)34(42)38-29-17-9-6-12-25(29)19-20-26-13-7-10-18-30(26)38/h2-20,31H,21-23H2,1H3,(H,39,40)/t31-/m0/s1.
What are the key properties of (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid?
(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid has a molecular weight of 558.64 g/mol, XLogP of 6.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 139448744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).