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

C42H55ClN6O6 — CID 50994459

IUPAC(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]hexanamide
SMILESCCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIInChI=1S/C42H55ClN6O6/c1-5-7-13-36(47-40(53)35(44)25-34-27(3)22-33(50)23-28(34)4)41(54)45-26-38(51)46-37(24-29-14-16-30(43)17-15-29)42(55)48-20-18-32(19-21-48)49(39(52)6-2)31-11-9-8-10-12-31/h8-12,14-17,22-23,32,35-37,50H,5-7,13,18-21,24-26,44H2,1-4H3,(H,45,54)(H,46,51)(H,47,53)/t35-,36+,37-/m0/s1
InChIKeyQOTSIQBGDAQKCQ-QOEXFKEZSA-N
MW775.39 g/mol
LogP4.49
Rot. Bonds17

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

(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]hexanamide (PubChem CID 50994459) has the molecular formula C42H55ClN6O6 and a molecular weight of 775.39 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]hexanamide
PubChem CID50994459
Molecular FormulaC42H55ClN6O6
Molecular Weight775.39 g/mol
Exact Mass774.39
IUPAC Name(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]hexanamide
SMILESCCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIInChI=1S/C42H55ClN6O6/c1-5-7-13-36(47-40(53)35(44)25-34-27(3)22-33(50)23-28(34)4)41(54)45-26-38(51)46-37(24-29-14-16-30(43)17-15-29)42(55)48-20-18-32(19-21-48)49(39(52)6-2)31-11-9-8-10-12-31/h8-12,14-17,22-23,32,35-37,50H,5-7,13,18-21,24-26,44H2,1-4H3,(H,45,54)(H,46,51)(H,47,53)/t35-,36+,37-/m0/s1
InChIKeyQOTSIQBGDAQKCQ-QOEXFKEZSA-N
XLogP4.49
TPSA174.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500775.39
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]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-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]hexanamide?
The IUPAC name of (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]hexanamide (CID 50994459) is (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]hexanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]hexanamide?
The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]hexanamide is CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=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-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]hexanamide?
The InChIKey is QOTSIQBGDAQKCQ-QOEXFKEZSA-N. The full InChI is InChI=1S/C42H55ClN6O6/c1-5-7-13-36(47-40(53)35(44)25-34-27(3)22-33(50)23-28(34)4)41(54)45-26-38(51)46-37(24-29-14-16-30(43)17-15-29)42(55)48-20-18-32(19-21-48)49(39(52)6-2)31-11-9-8-10-12-31/h8-12,14-17,22-23,32,35-37,50H,5-7,13,18-21,24-26,44H2,1-4H3,(H,45,54)(H,46,51)(H,47,53)/t35-,36+,37-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]hexanamide?
(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]hexanamide has a molecular weight of 775.39 g/mol, XLogP of 4.49, 17 rotatable bonds, 5 hydrogen bond donors, and 7 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-[2-[[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 50994459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).