methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate

C35H41N3O7S — CID 3013204

IUPACmethyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)COc3c(C)cccc3C)CSC2(C)C)cc1
InChIInChI=1S/C35H41N3O7S/c1-22-10-9-11-23(2)30(22)45-20-28(39)37-27(18-24-12-7-6-8-13-24)29(40)33(42)38-21-46-35(3,4)31(38)32(41)36-19-25-14-16-26(17-15-25)34(43)44-5/h6-17,27,29,31,40H,18-21H2,1-5H3,(H,36,41)(H,37,39)/t27-,29-,31+/m0/s1
InChIKeyDFIUQRYENWBMRM-DEDOGFMKSA-N
MW647.79 g/mol
LogP3.55
Rot. Bonds12

About methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate

methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate (PubChem CID 3013204) has the molecular formula C35H41N3O7S and a molecular weight of 647.79 g/mol. Its IUPAC name is methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate
PubChem CID3013204
Molecular FormulaC35H41N3O7S
Molecular Weight647.79 g/mol
Exact Mass647.27
IUPAC Namemethyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)COc3c(C)cccc3C)CSC2(C)C)cc1
InChIInChI=1S/C35H41N3O7S/c1-22-10-9-11-23(2)30(22)45-20-28(39)37-27(18-24-12-7-6-8-13-24)29(40)33(42)38-21-46-35(3,4)31(38)32(41)36-19-25-14-16-26(17-15-25)34(43)44-5/h6-17,27,29,31,40H,18-21H2,1-5H3,(H,36,41)(H,37,39)/t27-,29-,31+/m0/s1
InChIKeyDFIUQRYENWBMRM-DEDOGFMKSA-N
XLogP3.55
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.79
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate (CID 3013204) is methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@H]2N(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)COc3c(C)cccc3C)CSC2(C)C)cc1.
What is the InChIKey of methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate?
The InChIKey is DFIUQRYENWBMRM-DEDOGFMKSA-N. The full InChI is InChI=1S/C35H41N3O7S/c1-22-10-9-11-23(2)30(22)45-20-28(39)37-27(18-24-12-7-6-8-13-24)29(40)33(42)38-21-46-35(3,4)31(38)32(41)36-19-25-14-16-26(17-15-25)34(43)44-5/h6-17,27,29,31,40H,18-21H2,1-5H3,(H,36,41)(H,37,39)/t27-,29-,31+/m0/s1.
What are the key properties of methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate?
methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate has a molecular weight of 647.79 g/mol, XLogP of 3.55, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 3013204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).