methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate

C36H36N4O3S — CID 11444832

IUPACmethyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1
InChIInChI=1S/C36H36N4O3S/c1-43-36(42)34(19-20-44-2)39-35(41)32-18-17-30(21-33(32)29-11-7-4-8-12-29)38-23-31-22-37-25-40(31)24-26-13-15-28(16-14-26)27-9-5-3-6-10-27/h3-18,21-22,25,34,38H,19-20,23-24H2,1-2H3,(H,39,41)/t34-/m0/s1
InChIKeyZLTDLCRGGGREQW-UMSFTDKQSA-N
MW604.78 g/mol
LogP6.90
Rot. Bonds13

About methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate

methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate (PubChem CID 11444832) has the molecular formula C36H36N4O3S and a molecular weight of 604.78 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate
PubChem CID11444832
Molecular FormulaC36H36N4O3S
Molecular Weight604.78 g/mol
Exact Mass604.25
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1
InChIInChI=1S/C36H36N4O3S/c1-43-36(42)34(19-20-44-2)39-35(41)32-18-17-30(21-33(32)29-11-7-4-8-12-29)38-23-31-22-37-25-40(31)24-26-13-15-28(16-14-26)27-9-5-3-6-10-27/h3-18,21-22,25,34,38H,19-20,23-24H2,1-2H3,(H,39,41)/t34-/m0/s1
InChIKeyZLTDLCRGGGREQW-UMSFTDKQSA-N
XLogP6.90
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate (CID 11444832) is methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate?
The InChIKey is ZLTDLCRGGGREQW-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H36N4O3S/c1-43-36(42)34(19-20-44-2)39-35(41)32-18-17-30(21-33(32)29-11-7-4-8-12-29)38-23-31-22-37-25-40(31)24-26-13-15-28(16-14-26)27-9-5-3-6-10-27/h3-18,21-22,25,34,38H,19-20,23-24H2,1-2H3,(H,39,41)/t34-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate?
methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate has a molecular weight of 604.78 g/mol, XLogP of 6.90, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoate is sourced from PubChem (CID 11444832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).