benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate

C34H34N2O3 — CID 22859932

IUPACbenzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate
SMILESCCCC(=O)N(Cc1ccc2cc(-c3ccccc3C#N)ccc2c1)[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C34H34N2O3/c1-4-10-32(37)36(33(24(2)3)34(38)39-23-25-11-6-5-7-12-25)22-26-15-16-28-20-29(18-17-27(28)19-26)31-14-9-8-13-30(31)21-35/h5-9,11-20,24,33H,4,10,22-23H2,1-3H3/t33-/m0/s1
InChIKeyWZXKVLTVYKBUEZ-XIFFEERXSA-N
MW518.66 g/mol
LogP7.28
Rot. Bonds10

About benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate

benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate (PubChem CID 22859932) has the molecular formula C34H34N2O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate
PubChem CID22859932
Molecular FormulaC34H34N2O3
Molecular Weight518.66 g/mol
Exact Mass518.26
IUPAC Namebenzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate
SMILESCCCC(=O)N(Cc1ccc2cc(-c3ccccc3C#N)ccc2c1)[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C34H34N2O3/c1-4-10-32(37)36(33(24(2)3)34(38)39-23-25-11-6-5-7-12-25)22-26-15-16-28-20-29(18-17-27(28)19-26)31-14-9-8-13-30(31)21-35/h5-9,11-20,24,33H,4,10,22-23H2,1-3H3/t33-/m0/s1
InChIKeyWZXKVLTVYKBUEZ-XIFFEERXSA-N
XLogP7.28
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate
CID 67564715
methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
CID 125382367
(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)-3-methyl-2-[pentanoyl-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 91668330
2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid
CID 22859907
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate
CID 54377595
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride
CID 87407188
[1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate
CID 67699783
2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
CID 58153852
benzyl (2S)-2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 24886659
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate (CID 22859932) is benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate is CCCC(=O)N(Cc1ccc2cc(-c3ccccc3C#N)ccc2c1)[C@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate?
The InChIKey is WZXKVLTVYKBUEZ-XIFFEERXSA-N. The full InChI is InChI=1S/C34H34N2O3/c1-4-10-32(37)36(33(24(2)3)34(38)39-23-25-11-6-5-7-12-25)22-26-15-16-28-20-29(18-17-27(28)19-26)31-14-9-8-13-30(31)21-35/h5-9,11-20,24,33H,4,10,22-23H2,1-3H3/t33-/m0/s1.
What are the key properties of benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate?
benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate has a molecular weight of 518.66 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate is sourced from PubChem (CID 22859932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).