benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate

C32H34N2O3 — CID 67564715

IUPACbenzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate
SMILESC=C(CCC(C)=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C32H34N2O3/c1-23(2)31(32(36)37-22-27-10-6-5-7-11-27)34(24(3)14-15-25(4)35)21-26-16-18-28(19-17-26)30-13-9-8-12-29(30)20-33/h5-13,16-19,23,31H,3,14-15,21-22H2,1-2,4H3/t31-/m0/s1
InChIKeyFROSWPJGRHAFPI-HKBQPEDESA-N
MW494.64 g/mol
LogP6.68
Rot. Bonds12

About benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate

benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate (PubChem CID 67564715) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate
PubChem CID67564715
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Namebenzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate
SMILESC=C(CCC(C)=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C32H34N2O3/c1-23(2)31(32(36)37-22-27-10-6-5-7-11-27)34(24(3)14-15-25(4)35)21-26-16-18-28(19-17-26)30-13-9-8-12-29(30)20-33/h5-13,16-19,23,31H,3,14-15,21-22H2,1-2,4H3/t31-/m0/s1
InChIKeyFROSWPJGRHAFPI-HKBQPEDESA-N
XLogP6.68
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate with MolForge

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Related Compounds

benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate
CID 22859932
methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
benzyl (2S)-2-[hex-1-en-2-yl-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
CID 67558522
(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 160606873
benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
CID 125382367
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride
CID 87407188
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate
CID 54377595
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
benzyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 91668330
2-[[4-(2-cyanophenyl)phenyl]methyl-propan-2-ylamino]acetamide
CID 18150302
N-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxopentanamide
CID 141078300
methyl (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methyl-phenylmethoxycarbonylamino]butanoate
CID 91295051

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate (CID 67564715) is benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate is C=C(CCC(C)=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate?
The InChIKey is FROSWPJGRHAFPI-HKBQPEDESA-N. The full InChI is InChI=1S/C32H34N2O3/c1-23(2)31(32(36)37-22-27-10-6-5-7-11-27)34(24(3)14-15-25(4)35)21-26-16-18-28(19-17-26)30-13-9-8-12-29(30)20-33/h5-13,16-19,23,31H,3,14-15,21-22H2,1-2,4H3/t31-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate?
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate has a molecular weight of 494.64 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 67564715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).