(2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C26H36N4O4 — CID 22849410

IUPAC(2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCC(=O)NN(CCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)CCc1c(C)cccc1C
InChIInChI=1S/C26H36N4O4/c1-16-7-6-8-17(2)22(16)9-10-25(33)30(29-20(5)31)12-11-28-26(34)24(27)15-23-18(3)13-21(32)14-19(23)4/h6-8,13-14,24,32H,9-12,15,27H2,1-5H3,(H,28,34)(H,29,31)/t24-/m0/s1
InChIKeyXBEKHNKOUKDERH-DEOSSOPVSA-N
MW468.60 g/mol
LogP2.12
Rot. Bonds9

About (2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

(2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 22849410) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is (2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID22849410
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name(2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCC(=O)NN(CCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)CCc1c(C)cccc1C
InChIInChI=1S/C26H36N4O4/c1-16-7-6-8-17(2)22(16)9-10-25(33)30(29-20(5)31)12-11-28-26(34)24(27)15-23-18(3)13-21(32)14-19(23)4/h6-8,13-14,24,32H,9-12,15,27H2,1-5H3,(H,28,34)(H,29,31)/t24-/m0/s1
InChIKeyXBEKHNKOUKDERH-DEOSSOPVSA-N
XLogP2.12
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[2-[acetamido(3-phenylpropanoyl)amino]-2-methylpropyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 22849406
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
2-amino-N-ethyl-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 75009597
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
CID 14852306
[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 57063701
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide
CID 14599656
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide
CID 70362483
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride
CID 70362479
(2S)-2-amino-N-[(3-benzylphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155527807
(2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 155523094
ethyl 4-[3-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]propyl]benzoate
CID 14599671

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 22849410) is (2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is CC(=O)NN(CCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)CCc1c(C)cccc1C.
What is the InChIKey of (2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is XBEKHNKOUKDERH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-16-7-6-8-17(2)22(16)9-10-25(33)30(29-20(5)31)12-11-28-26(34)24(27)15-23-18(3)13-21(32)14-19(23)4/h6-8,13-14,24,32H,9-12,15,27H2,1-5H3,(H,28,34)(H,29,31)/t24-/m0/s1.
What are the key properties of (2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
(2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 468.60 g/mol, XLogP of 2.12, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[acetamido-[3-(2,6-dimethylphenyl)propanoyl]amino]ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 22849410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).