(2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid

C36H38N2O6 — CID 137482995

IUPAC(2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Cc1cccc2cc(-c3ccc(C(C(=O)N[C@H](C(=O)O)C(C)C)c4ccccc4)cc3)ccc12)C(=O)O
InChIInChI=1S/C36H38N2O6/c1-21(2)32(35(41)42)37-30(39)20-28-12-8-11-27-19-26(17-18-29(27)28)23-13-15-25(16-14-23)31(24-9-6-5-7-10-24)34(40)38-33(22(3)4)36(43)44/h5-19,21-22,31-33H,20H2,1-4H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)/t31?,32-,33-/m0/s1
InChIKeyIXYFVKFJHHAFRK-FIWLBZHQSA-N
MW594.71 g/mol
LogP5.63
Rot. Bonds12

About (2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 137482995) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is (2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid
PubChem CID137482995
Molecular FormulaC36H38N2O6
Molecular Weight594.71 g/mol
Exact Mass594.27
IUPAC Name(2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Cc1cccc2cc(-c3ccc(C(C(=O)N[C@H](C(=O)O)C(C)C)c4ccccc4)cc3)ccc12)C(=O)O
InChIInChI=1S/C36H38N2O6/c1-21(2)32(35(41)42)37-30(39)20-28-12-8-11-27-19-26(17-18-29(27)28)23-13-15-25(16-14-23)31(24-9-6-5-7-10-24)34(40)38-33(22(3)4)36(43)44/h5-19,21-22,31-33H,20H2,1-4H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)/t31?,32-,33-/m0/s1
InChIKeyIXYFVKFJHHAFRK-FIWLBZHQSA-N
XLogP5.63
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 2084038
2-naphthalen-1-yl-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 7948833
2-naphthalen-1-yl-N-[(1S)-1-phenylethyl]acetamide
CID 1225206
phenyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 9138862
2-[[(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoyl]amino]acetic acid
CID 122366195
(2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 2088738
3-methyl-2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoic acid
CID 53368098
N-(1-hydroxy-3-methylbutan-2-yl)-2-naphthalen-1-ylacetamide
CID 79252551
N-[(2S)-3-methyl-1-(2-methyl-2-phenylhydrazinyl)-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide
CID 9479838
(2S)-N-(3,5-dimethylphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 7611312
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 7572911
(2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-4-ylmethyl)butanamide
CID 25354479

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid (CID 137482995) is (2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)Cc1cccc2cc(-c3ccc(C(C(=O)N[C@H](C(=O)O)C(C)C)c4ccccc4)cc3)ccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is IXYFVKFJHHAFRK-FIWLBZHQSA-N. The full InChI is InChI=1S/C36H38N2O6/c1-21(2)32(35(41)42)37-30(39)20-28-12-8-11-27-19-26(17-18-29(27)28)23-13-15-25(16-14-23)31(24-9-6-5-7-10-24)34(40)38-33(22(3)4)36(43)44/h5-19,21-22,31-33H,20H2,1-4H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)/t31?,32-,33-/m0/s1.
What are the key properties of (2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 594.71 g/mol, XLogP of 5.63, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[6-[4-[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]phenyl]naphthalen-1-yl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 137482995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).