2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid

C34H35N3O5 — CID 123250710

IUPAC2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
SMILESNC(Cc1ccccc1)C(=O)Nc1ccc(C(=O)NC(CCc2ccccc2)C(=O)O)cc1CCc1ccc(O)cc1
InChIInChI=1S/C34H35N3O5/c35-29(21-25-9-5-2-6-10-25)33(40)36-30-20-16-27(22-26(30)15-11-24-12-17-28(38)18-13-24)32(39)37-31(34(41)42)19-14-23-7-3-1-4-8-23/h1-10,12-13,16-18,20,22,29,31,38H,11,14-15,19,21,35H2,(H,36,40)(H,37,39)(H,41,42)
InChIKeyJVXJXYKOYQTRAZ-UHFFFAOYSA-N
MW565.67 g/mol
LogP4.50
Rot. Bonds13

About 2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid

2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid (PubChem CID 123250710) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is 2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
PubChem CID123250710
Molecular FormulaC34H35N3O5
Molecular Weight565.67 g/mol
Exact Mass565.26
IUPAC Name2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
SMILESNC(Cc1ccccc1)C(=O)Nc1ccc(C(=O)NC(CCc2ccccc2)C(=O)O)cc1CCc1ccc(O)cc1
InChIInChI=1S/C34H35N3O5/c35-29(21-25-9-5-2-6-10-25)33(40)36-30-20-16-27(22-26(30)15-11-24-12-17-28(38)18-13-24)32(39)37-31(34(41)42)19-14-23-7-3-1-4-8-23/h1-10,12-13,16-18,20,22,29,31,38H,11,14-15,19,21,35H2,(H,36,40)(H,37,39)(H,41,42)
InChIKeyJVXJXYKOYQTRAZ-UHFFFAOYSA-N
XLogP4.50
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
CID 70688000
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide
CID 118632795
(2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid
CID 56659999
methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371387
(2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 90371442
(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid
CID 118734170
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid
CID 54282054
propan-2-yl 2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 123967817
2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 123668434
(2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
CID 56659990
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
(2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid
CID 118734169

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid (CID 123250710) is 2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid is NC(Cc1ccccc1)C(=O)Nc1ccc(C(=O)NC(CCc2ccccc2)C(=O)O)cc1CCc1ccc(O)cc1.
What is the InChIKey of 2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is JVXJXYKOYQTRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5/c35-29(21-25-9-5-2-6-10-25)33(40)36-30-20-16-27(22-26(30)15-11-24-12-17-28(38)18-13-24)32(39)37-31(34(41)42)19-14-23-7-3-1-4-8-23/h1-10,12-13,16-18,20,22,29,31,38H,11,14-15,19,21,35H2,(H,36,40)(H,37,39)(H,41,42).
What are the key properties of 2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid?
2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 565.67 g/mol, XLogP of 4.50, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 123250710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).