methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate

C34H32N2O5 — CID 164575777

IUPACmethyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2cccc(-c3ccccc3)c2C)c(OC)c1)NC(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C34H32N2O5/c1-23-28(13-8-14-29(23)27-11-5-4-6-12-27)22-41-31-16-15-25(19-32(31)39-2)18-30(34(38)40-3)36-33(37)20-24-9-7-10-26(17-24)21-35/h4-17,19,30H,18,20,22H2,1-3H3,(H,36,37)/t30-/m0/s1
InChIKeyNMKHMONDSDXPJO-PMERELPUSA-N
MW548.64 g/mol
LogP5.56
Rot. Bonds11

About methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate

methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate (PubChem CID 164575777) has the molecular formula C34H32N2O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate
PubChem CID164575777
Molecular FormulaC34H32N2O5
Molecular Weight548.64 g/mol
Exact Mass548.23
IUPAC Namemethyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2cccc(-c3ccccc3)c2C)c(OC)c1)NC(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C34H32N2O5/c1-23-28(13-8-14-29(23)27-11-5-4-6-12-27)22-41-31-16-15-25(19-32(31)39-2)18-30(34(38)40-3)36-33(37)20-24-9-7-10-26(17-24)21-35/h4-17,19,30H,18,20,22H2,1-3H3,(H,36,37)/t30-/m0/s1
InChIKeyNMKHMONDSDXPJO-PMERELPUSA-N
XLogP5.56
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate with MolForge

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Related Compounds

(2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid
CID 164575762
(E)-2-cyano-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]prop-2-enamide
CID 171616672
methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate
CID 175168684
[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate
CID 175506932
(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7766167
1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea
CID 146240043
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid
CID 118435112
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
(3R)-3-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
CID 118434871
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 68616290
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate (CID 164575777) is methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCc2cccc(-c3ccccc3)c2C)c(OC)c1)NC(=O)Cc1cccc(C#N)c1.
What is the InChIKey of methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate?
The InChIKey is NMKHMONDSDXPJO-PMERELPUSA-N. The full InChI is InChI=1S/C34H32N2O5/c1-23-28(13-8-14-29(23)27-11-5-4-6-12-27)22-41-31-16-15-25(19-32(31)39-2)18-30(34(38)40-3)36-33(37)20-24-9-7-10-26(17-24)21-35/h4-17,19,30H,18,20,22H2,1-3H3,(H,36,37)/t30-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate?
methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate has a molecular weight of 548.64 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 164575777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).