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

C40H52ClN5O5 — CID 50994461

IUPAC(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-3-(4-chlorophenyl)-1-oxo-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](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIInChI=1S/C40H52ClN5O5/c1-5-7-13-35(43-38(49)34(42)25-33-26(3)22-32(47)23-27(33)4)39(50)44-36(24-28-14-16-29(41)17-15-28)40(51)45-20-18-31(19-21-45)46(37(48)6-2)30-11-9-8-10-12-30/h8-12,14-17,22-23,31,34-36,47H,5-7,13,18-21,24-25,42H2,1-4H3,(H,43,49)(H,44,50)/t34-,35+,36-/m0/s1
InChIKeyNBCAOCVSBZCMGG-PDHQKIGBSA-N
MW718.34 g/mol
LogP5.37
Rot. Bonds15

About (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-3-(4-chlorophenyl)-1-oxo-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)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide (PubChem CID 50994461) has the molecular formula C40H52ClN5O5 and a molecular weight of 718.34 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-3-(4-chlorophenyl)-1-oxo-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)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide
PubChem CID50994461
Molecular FormulaC40H52ClN5O5
Molecular Weight718.34 g/mol
Exact Mass717.37
IUPAC Name(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-3-(4-chlorophenyl)-1-oxo-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](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIInChI=1S/C40H52ClN5O5/c1-5-7-13-35(43-38(49)34(42)25-33-26(3)22-32(47)23-27(33)4)39(50)44-36(24-28-14-16-29(41)17-15-28)40(51)45-20-18-31(19-21-45)46(37(48)6-2)30-11-9-8-10-12-30/h8-12,14-17,22-23,31,34-36,47H,5-7,13,18-21,24-25,42H2,1-4H3,(H,43,49)(H,44,50)/t34-,35+,36-/m0/s1
InChIKeyNBCAOCVSBZCMGG-PDHQKIGBSA-N
XLogP5.37
TPSA145.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.34
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-3-(4-chlorophenyl)-1-oxo-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)-3-(4-chlorophenyl)-1-oxo-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)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide (CID 50994461) is (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-3-(4-chlorophenyl)-1-oxo-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)-3-(4-chlorophenyl)-1-oxo-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)-3-(4-chlorophenyl)-1-oxo-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](Cc1ccc(Cl)cc1)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)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide?
The InChIKey is NBCAOCVSBZCMGG-PDHQKIGBSA-N. The full InChI is InChI=1S/C40H52ClN5O5/c1-5-7-13-35(43-38(49)34(42)25-33-26(3)22-32(47)23-27(33)4)39(50)44-36(24-28-14-16-29(41)17-15-28)40(51)45-20-18-31(19-21-45)46(37(48)6-2)30-11-9-8-10-12-30/h8-12,14-17,22-23,31,34-36,47H,5-7,13,18-21,24-25,42H2,1-4H3,(H,43,49)(H,44,50)/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)-3-(4-chlorophenyl)-1-oxo-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)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide has a molecular weight of 718.34 g/mol, XLogP of 5.37, 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)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]hexanamide is sourced from PubChem (CID 50994461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).