(2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid

C31H26N2O6 — CID 69149554

IUPAC(2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-c2ccc(N(C(=O)c3ccccc3)c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H26N2O6/c34-28(35)20-19-27(31(38)39)32-29(36)23-13-11-21(12-14-23)22-15-17-26(18-16-22)33(25-9-5-2-6-10-25)30(37)24-7-3-1-4-8-24/h1-18,27H,19-20H2,(H,32,36)(H,34,35)(H,38,39)/t27-/m0/s1
InChIKeyPMOHPPFUMLQZAJ-MHZLTWQESA-N
MW522.56 g/mol
LogP5.38
Rot. Bonds10

About (2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid (PubChem CID 69149554) has the molecular formula C31H26N2O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid
PubChem CID69149554
Molecular FormulaC31H26N2O6
Molecular Weight522.56 g/mol
Exact Mass522.18
IUPAC Name(2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-c2ccc(N(C(=O)c3ccccc3)c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H26N2O6/c34-28(35)20-19-27(31(38)39)32-29(36)23-13-11-21(12-14-23)22-15-17-26(18-16-22)33(25-9-5-2-6-10-25)30(37)24-7-3-1-4-8-24/h1-18,27H,19-20H2,(H,32,36)(H,34,35)(H,38,39)/t27-/m0/s1
InChIKeyPMOHPPFUMLQZAJ-MHZLTWQESA-N
XLogP5.38
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67334230
(4S)-5-(benzylamino)-4-[[4-(4-hydroxyphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 68700542
2-[[4-[4-(furan-2-carbonylamino)phenyl]benzoyl]amino]pentanedioic acid
CID 67333637
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
4-hydroxy-N-(4-hydroxyphenyl)-N-(4-phenylphenyl)benzamide
CID 23582851
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid (CID 69149554) is (2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccc(N(C(=O)c3ccccc3)c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid?
The InChIKey is PMOHPPFUMLQZAJ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H26N2O6/c34-28(35)20-19-27(31(38)39)32-29(36)23-13-11-21(12-14-23)22-15-17-26(18-16-22)33(25-9-5-2-6-10-25)30(37)24-7-3-1-4-8-24/h1-18,27H,19-20H2,(H,32,36)(H,34,35)(H,38,39)/t27-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid has a molecular weight of 522.56 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(N-benzoylanilino)phenyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 69149554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).