5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide

C31H43N3O5 — CID 159621600

IUPAC5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide
SMILESCc1ccc(CC(NC(=O)CCC(=O)C(C)NC(=O)C(N)Cc2c(C)cc(O)cc2C)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C31H43N3O5/c1-18-8-10-22(11-9-18)16-26(29(38)31(5,6)7)34-28(37)13-12-27(36)21(4)33-30(39)25(32)17-24-19(2)14-23(35)15-20(24)3/h8-11,14-15,21,25-26,35H,12-13,16-17,32H2,1-7H3,(H,33,39)(H,34,37)
InChIKeyMNYPCHOJUVATHR-UHFFFAOYSA-N
MW537.70 g/mol
LogP3.38
Rot. Bonds12

About 5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide

5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide (PubChem CID 159621600) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is 5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide.

Molecular Properties

Compound Name5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide
PubChem CID159621600
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide
SMILESCc1ccc(CC(NC(=O)CCC(=O)C(C)NC(=O)C(N)Cc2c(C)cc(O)cc2C)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C31H43N3O5/c1-18-8-10-22(11-9-18)16-26(29(38)31(5,6)7)34-28(37)13-12-27(36)21(4)33-30(39)25(32)17-24-19(2)14-23(35)15-20(24)3/h8-11,14-15,21,25-26,35H,12-13,16-17,32H2,1-7H3,(H,33,39)(H,34,37)
InChIKeyMNYPCHOJUVATHR-UHFFFAOYSA-N
XLogP3.38
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide
CID 139237104
(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
(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-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
ethyl 4-[3-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]propyl]benzoate
CID 14599671
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-1-enylamino)propan-2-yl]propanamide
CID 70362600
tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate
CID 18611880
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-1-enylamino)propan-2-yl]propanamide
CID 70362543
(2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 144507668
2-amino-3-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 70409487
2-amino-N-[(2R)-1-[2-(9H-fluoren-9-yl)ethylamino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 70440802

Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide?
The IUPAC name of 5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide (CID 159621600) is 5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide.
What is the SMILES notation for 5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide?
The canonical SMILES for 5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide is Cc1ccc(CC(NC(=O)CCC(=O)C(C)NC(=O)C(N)Cc2c(C)cc(O)cc2C)C(=O)C(C)(C)C)cc1.
What is the InChIKey of 5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide?
The InChIKey is MNYPCHOJUVATHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-18-8-10-22(11-9-18)16-26(29(38)31(5,6)7)34-28(37)13-12-27(36)21(4)33-30(39)25(32)17-24-19(2)14-23(35)15-20(24)3/h8-11,14-15,21,25-26,35H,12-13,16-17,32H2,1-7H3,(H,33,39)(H,34,37).
What are the key properties of 5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide?
5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide has a molecular weight of 537.70 g/mol, XLogP of 3.38, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[4,4-dimethyl-1-(4-methylphenyl)-3-oxopentan-2-yl]-4-oxohexanamide is sourced from PubChem (CID 159621600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).