(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid

C37H33N3O4 — CID 68643248

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
SMILESCN(C(=O)NCc1ccccc1)c1cccc(-c2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C37H33N3O4/c1-40(37(44)38-25-27-11-4-2-5-12-27)31-16-10-15-30(24-31)28-21-19-26(20-22-28)23-34(36(42)43)39-33-18-9-8-17-32(33)35(41)29-13-6-3-7-14-29/h2-22,24,34,39H,23,25H2,1H3,(H,38,44)(H,42,43)/t34-/m0/s1
InChIKeyYXLLMWVNUCYMQB-UMSFTDKQSA-N
MW583.69 g/mol
LogP7.04
Rot. Bonds11

About (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 68643248) has the molecular formula C37H33N3O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
PubChem CID68643248
Molecular FormulaC37H33N3O4
Molecular Weight583.69 g/mol
Exact Mass583.25
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
SMILESCN(C(=O)NCc1ccccc1)c1cccc(-c2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C37H33N3O4/c1-40(37(44)38-25-27-11-4-2-5-12-27)31-16-10-15-30(24-31)28-21-19-26(20-22-28)23-34(36(42)43)39-33-18-9-8-17-32(33)35(41)29-13-6-3-7-14-29/h2-22,24,34,39H,23,25H2,1H3,(H,38,44)(H,42,43)/t34-/m0/s1
InChIKeyYXLLMWVNUCYMQB-UMSFTDKQSA-N
XLogP7.04
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (CID 68643248) is (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is CN(C(=O)NCc1ccccc1)c1cccc(-c2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is YXLLMWVNUCYMQB-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H33N3O4/c1-40(37(44)38-25-27-11-4-2-5-12-27)31-16-10-15-30(24-31)28-21-19-26(20-22-28)23-34(36(42)43)39-33-18-9-8-17-32(33)35(41)29-13-6-3-7-14-29/h2-22,24,34,39H,23,25H2,1H3,(H,38,44)(H,42,43)/t34-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 583.69 g/mol, XLogP of 7.04, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[3-[benzylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 68643248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).