(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide

C40H53N5O5 — CID 50994381

IUPAC(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide
SMILESCCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIInChI=1S/C40H53N5O5/c1-5-7-18-35(42-38(48)34(41)26-33-27(3)23-32(46)24-28(33)4)39(49)43-36(25-29-14-10-8-11-15-29)40(50)44-21-19-31(20-22-44)45(37(47)6-2)30-16-12-9-13-17-30/h8-17,23-24,31,34-36,46H,5-7,18-22,25-26,41H2,1-4H3,(H,42,48)(H,43,49)/t34-,35+,36-/m0/s1
InChIKeyDFQPGELUWSIWCI-PDHQKIGBSA-N
MW683.89 g/mol
LogP4.72
Rot. Bonds15

About (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide

(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide (PubChem CID 50994381) has the molecular formula C40H53N5O5 and a molecular weight of 683.89 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide
PubChem CID50994381
Molecular FormulaC40H53N5O5
Molecular Weight683.89 g/mol
Exact Mass683.40
IUPAC Name(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide
SMILESCCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIInChI=1S/C40H53N5O5/c1-5-7-18-35(42-38(48)34(41)26-33-27(3)23-32(46)24-28(33)4)39(49)43-36(25-29-14-10-8-11-15-29)40(50)44-21-19-31(20-22-44)45(37(47)6-2)30-16-12-9-13-17-30/h8-17,23-24,31,34-36,46H,5-7,18-22,25-26,41H2,1-4H3,(H,42,48)(H,43,49)/t34-,35+,36-/m0/s1
InChIKeyDFQPGELUWSIWCI-PDHQKIGBSA-N
XLogP4.72
TPSA145.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.89
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide?
The IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide (CID 50994381) is (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide?
The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide is CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide?
The InChIKey is DFQPGELUWSIWCI-PDHQKIGBSA-N. The full InChI is InChI=1S/C40H53N5O5/c1-5-7-18-35(42-38(48)34(41)26-33-27(3)23-32(46)24-28(33)4)39(49)43-36(25-29-14-10-8-11-15-29)40(50)44-21-19-31(20-22-44)45(37(47)6-2)30-16-12-9-13-17-30/h8-17,23-24,31,34-36,46H,5-7,18-22,25-26,41H2,1-4H3,(H,42,48)(H,43,49)/t34-,35+,36-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide?
(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide has a molecular weight of 683.89 g/mol, XLogP of 4.72, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide is sourced from PubChem (CID 50994381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).