methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate

C36H36N2O5S — CID 139256952

IUPACmethyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate
SMILESCOC(=O)[C@H]([C@H](c1ccc(OC)cc1)c1cccn1S(=O)(=O)c1ccc(C)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H36N2O5S/c1-27-16-22-32(23-17-27)44(40,41)38-24-10-15-33(38)34(30-18-20-31(42-2)21-19-30)35(36(39)43-3)37(25-28-11-6-4-7-12-28)26-29-13-8-5-9-14-29/h4-24,34-35H,25-26H2,1-3H3/t34-,35+/m1/s1
InChIKeyDBYJWMLLQAZSDE-GPOMZPHUSA-N
MW608.76 g/mol
LogP6.42
Rot. Bonds12

About methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate

methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate (PubChem CID 139256952) has the molecular formula C36H36N2O5S and a molecular weight of 608.76 g/mol. Its IUPAC name is methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate
PubChem CID139256952
Molecular FormulaC36H36N2O5S
Molecular Weight608.76 g/mol
Exact Mass608.23
IUPAC Namemethyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate
SMILESCOC(=O)[C@H]([C@H](c1ccc(OC)cc1)c1cccn1S(=O)(=O)c1ccc(C)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H36N2O5S/c1-27-16-22-32(23-17-27)44(40,41)38-24-10-15-33(38)34(30-18-20-31(42-2)21-19-30)35(36(39)43-3)37(25-28-11-6-4-7-12-28)26-29-13-8-5-9-14-29/h4-24,34-35H,25-26H2,1-3H3/t34-,35+/m1/s1
InChIKeyDBYJWMLLQAZSDE-GPOMZPHUSA-N
XLogP6.42
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.76
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate?
The IUPAC name of methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate (CID 139256952) is methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate.
What is the SMILES notation for methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate?
The canonical SMILES for methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate is COC(=O)[C@H]([C@H](c1ccc(OC)cc1)c1cccn1S(=O)(=O)c1ccc(C)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate?
The InChIKey is DBYJWMLLQAZSDE-GPOMZPHUSA-N. The full InChI is InChI=1S/C36H36N2O5S/c1-27-16-22-32(23-17-27)44(40,41)38-24-10-15-33(38)34(30-18-20-31(42-2)21-19-30)35(36(39)43-3)37(25-28-11-6-4-7-12-28)26-29-13-8-5-9-14-29/h4-24,34-35H,25-26H2,1-3H3/t34-,35+/m1/s1.
What are the key properties of methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate?
methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate has a molecular weight of 608.76 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate is sourced from PubChem (CID 139256952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).