6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid

C36H46N2O4 — CID 101014992

IUPAC6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid
SMILESCCCCCCCCCC(=O)NC(CCCCN(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C36H46N2O4/c1-2-3-4-5-6-7-14-22-34(39)37-33(36(41)42)21-15-16-27-38(28-29-17-10-8-11-18-29)35(40)32-25-23-31(24-26-32)30-19-12-9-13-20-30/h8-13,17-20,23-26,33H,2-7,14-16,21-22,27-28H2,1H3,(H,37,39)(H,41,42)
InChIKeyPFBJKMPQHSNQFU-UHFFFAOYSA-N
MW570.77 g/mol
LogP7.88
Rot. Bonds19

About 6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid

6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid (PubChem CID 101014992) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is 6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid
PubChem CID101014992
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Name6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid
SMILESCCCCCCCCCC(=O)NC(CCCCN(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C36H46N2O4/c1-2-3-4-5-6-7-14-22-34(39)37-33(36(41)42)21-15-16-27-38(28-29-17-10-8-11-18-29)35(40)32-25-23-31(24-26-32)30-19-12-9-13-20-30/h8-13,17-20,23-26,33H,2-7,14-16,21-22,27-28H2,1H3,(H,37,39)(H,41,42)
InChIKeyPFBJKMPQHSNQFU-UHFFFAOYSA-N
XLogP7.88
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Agg-523
CID 16048422
Abt-839
CID 447312
Npc171139
CID 9832120
Asperphenamate
CID 173952
Benzoyl-L-phenylalanine
CID 97370
(2S)-2-{[4-({[(2S)-1-cyclohexyl-3-(ethylsulfanyl)propan-2-yl]amino}methyl)-2-(2-methylphenyl)phenyl]formamido}-4-(methylsulfanyl)butanoic acid
CID 10721546
CID 137553162
CID 137553162
RU85053
CID 447524
Aurantiamide Acetate
CID 10026486
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
H-Cdp-ala-Gly-Phe-leu-OH
CID 44439876
H-Cdp-Gly-Gly-Phe-Leu-OH
CID 44439880

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid?
The IUPAC name of 6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid (CID 101014992) is 6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid.
What is the SMILES notation for 6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid?
The canonical SMILES for 6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid is CCCCCCCCCC(=O)NC(CCCCN(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid?
The InChIKey is PFBJKMPQHSNQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-2-3-4-5-6-7-14-22-34(39)37-33(36(41)42)21-15-16-27-38(28-29-17-10-8-11-18-29)35(40)32-25-23-31(24-26-32)30-19-12-9-13-20-30/h8-13,17-20,23-26,33H,2-7,14-16,21-22,27-28H2,1H3,(H,37,39)(H,41,42).
What are the key properties of 6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid?
6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid has a molecular weight of 570.77 g/mol, XLogP of 7.88, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid is sourced from PubChem (CID 101014992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).