4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide

C33H35N3O3 — CID 118632795

IUPAC4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide
SMILESN[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NCCCc2ccccc2)cc1CCc1ccc(O)cc1
InChIInChI=1S/C33H35N3O3/c34-30(22-26-10-5-2-6-11-26)33(39)36-31-20-17-28(23-27(31)16-13-25-14-18-29(37)19-15-25)32(38)35-21-7-12-24-8-3-1-4-9-24/h1-6,8-11,14-15,17-20,23,30,37H,7,12-13,16,21-22,34H2,(H,35,38)(H,36,39)/t30-/m0/s1
InChIKeyFDJLHYTWBVTCMU-PMERELPUSA-N
MW521.66 g/mol
LogP5.05
Rot. Bonds12

About 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide

4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide (PubChem CID 118632795) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide
PubChem CID118632795
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Name4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide
SMILESN[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NCCCc2ccccc2)cc1CCc1ccc(O)cc1
InChIInChI=1S/C33H35N3O3/c34-30(22-26-10-5-2-6-11-26)33(39)36-31-20-17-28(23-27(31)16-13-25-14-18-29(37)19-15-25)32(38)35-21-7-12-24-8-3-1-4-9-24/h1-6,8-11,14-15,17-20,23,30,37H,7,12-13,16,21-22,34H2,(H,35,38)(H,36,39)/t30-/m0/s1
InChIKeyFDJLHYTWBVTCMU-PMERELPUSA-N
XLogP5.05
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 123250710
(2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 13419955
(2S)-2-amino-N-(2-ethylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 61149131
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-ethyl-4-methylbenzamide
CID 119284377
(2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
CID 70688000
(2S)-2-amino-N-(4-hydroxy-2-methylphenyl)-3-phenylpropanamide
CID 78995809
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-(5-phenylpentylamino)propan-2-yl]propanamide;hydrate;hydrochloride
CID 70485528
(2S)-2-amino-3-[4-[3-(2-phenylphenyl)propylcarbamoyl]phenyl]propanoic acid
CID 121454722
4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid
CID 70443321
[4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid
CID 169082281
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride
CID 70511677
3-(2-aminoethyl)-4-ethyl-N-(3-phenylpropyl)benzamide
CID 143044176

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide?
The IUPAC name of 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide (CID 118632795) is 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide.
What is the SMILES notation for 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide?
The canonical SMILES for 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide is N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NCCCc2ccccc2)cc1CCc1ccc(O)cc1.
What is the InChIKey of 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide?
The InChIKey is FDJLHYTWBVTCMU-PMERELPUSA-N. The full InChI is InChI=1S/C33H35N3O3/c34-30(22-26-10-5-2-6-11-26)33(39)36-31-20-17-28(23-27(31)16-13-25-14-18-29(37)19-15-25)32(38)35-21-7-12-24-8-3-1-4-9-24/h1-6,8-11,14-15,17-20,23,30,37H,7,12-13,16,21-22,34H2,(H,35,38)(H,36,39)/t30-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide?
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide has a molecular weight of 521.66 g/mol, XLogP of 5.05, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(4-hydroxyphenyl)ethyl]-N-(3-phenylpropyl)benzamide is sourced from PubChem (CID 118632795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).