methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate

C41H37NO4S — CID 11239125

IUPACmethyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate
SMILESCOC(=O)[C@H](CSCc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C41H37NO4S/c1-45-41(44)36(42-39(43)25-18-29-10-4-2-5-11-29)28-47-27-31-16-19-32(20-17-31)33-21-23-34(24-22-33)40-35-14-8-9-15-37(35)46-38(40)26-30-12-6-3-7-13-30/h2-17,19-24,36H,18,25-28H2,1H3,(H,42,43)/t36-/m0/s1
InChIKeyZFNUIPXLIGDDHW-BHVANESWSA-N
MW639.82 g/mol
LogP8.88
Rot. Bonds13

About methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate

methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate (PubChem CID 11239125) has the molecular formula C41H37NO4S and a molecular weight of 639.82 g/mol. Its IUPAC name is methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate
PubChem CID11239125
Molecular FormulaC41H37NO4S
Molecular Weight639.82 g/mol
Exact Mass639.24
IUPAC Namemethyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate
SMILESCOC(=O)[C@H](CSCc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C41H37NO4S/c1-45-41(44)36(42-39(43)25-18-29-10-4-2-5-11-29)28-47-27-31-16-19-32(20-17-31)33-21-23-34(24-22-33)40-35-14-8-9-15-37(35)46-38(40)26-30-12-6-3-7-13-30/h2-17,19-24,36H,18,25-28H2,1H3,(H,42,43)/t36-/m0/s1
InChIKeyZFNUIPXLIGDDHW-BHVANESWSA-N
XLogP8.88
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 68820742
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
CID 71455738
methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate
CID 10600136
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CID 10770956
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
2-benzyl-3-(4-chlorophenyl)-1-benzofuran
CID 154708435
N-methoxy-3-(4-phenylphenyl)propanamide
CID 144913609
methyl 2-(3-benzylsulfanylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 174732959
(2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
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methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate
CID 70820124
4-(3-phenyl-1-benzofuran-2-yl)butan-2-one
CID 873105

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate?
The IUPAC name of methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate (CID 11239125) is methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate?
The canonical SMILES for methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate is COC(=O)[C@H](CSCc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1)NC(=O)CCc1ccccc1.
What is the InChIKey of methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate?
The InChIKey is ZFNUIPXLIGDDHW-BHVANESWSA-N. The full InChI is InChI=1S/C41H37NO4S/c1-45-41(44)36(42-39(43)25-18-29-10-4-2-5-11-29)28-47-27-31-16-19-32(20-17-31)33-21-23-34(24-22-33)40-35-14-8-9-15-37(35)46-38(40)26-30-12-6-3-7-13-30/h2-17,19-24,36H,18,25-28H2,1H3,(H,42,43)/t36-/m0/s1.
What are the key properties of methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate?
methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate has a molecular weight of 639.82 g/mol, XLogP of 8.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate is sourced from PubChem (CID 11239125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).