5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid

C31H36N2O5 — CID 175059949

IUPAC5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid
SMILESCC(C)C(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(O)CCC(=O)O
InChIInChI=1S/C31H36N2O5/c1-21(2)29(33-30(37)28(23-14-8-4-9-15-23)24-16-10-5-11-17-24)31(38)32-25(26(34)18-19-27(35)36)20-22-12-6-3-7-13-22/h3-17,21,25-26,28-29,34H,18-20H2,1-2H3,(H,32,38)(H,33,37)(H,35,36)
InChIKeyXDLQVYMFWFMXFC-UHFFFAOYSA-N
MW516.64 g/mol
LogP3.91
Rot. Bonds13

About 5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid

5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid (PubChem CID 175059949) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid.

Molecular Properties

Compound Name5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid
PubChem CID175059949
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid
SMILESCC(C)C(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(O)CCC(=O)O
InChIInChI=1S/C31H36N2O5/c1-21(2)29(33-30(37)28(23-14-8-4-9-15-23)24-16-10-5-11-17-24)31(38)32-25(26(34)18-19-27(35)36)20-22-12-6-3-7-13-22/h3-17,21,25-26,28-29,34H,18-20H2,1-2H3,(H,32,38)(H,33,37)(H,35,36)
InChIKeyXDLQVYMFWFMXFC-UHFFFAOYSA-N
XLogP3.91
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid with MolForge

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Related Compounds

(4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
CID 175064569
4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
CID 175345501
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 46936917
(2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 54254999
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid
CID 163018212
(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid
CID 151502801
(4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
CID 175066846
(2S)-N-[(2S)-butan-2-yl]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 126008908
(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(2S)-1-hydroxypropan-2-yl]-3-methylbutanamide
CID 96564952
2,2-diphenyl-N-[(2R)-1-phenylpropan-2-yl]acetamide
CID 1375536
2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 129035639

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid?
The IUPAC name of 5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid (CID 175059949) is 5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid.
What is the SMILES notation for 5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid?
The canonical SMILES for 5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid is CC(C)C(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(O)CCC(=O)O.
What is the InChIKey of 5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid?
The InChIKey is XDLQVYMFWFMXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-21(2)29(33-30(37)28(23-14-8-4-9-15-23)24-16-10-5-11-17-24)31(38)32-25(26(34)18-19-27(35)36)20-22-12-6-3-7-13-22/h3-17,21,25-26,28-29,34H,18-20H2,1-2H3,(H,32,38)(H,33,37)(H,35,36).
What are the key properties of 5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid?
5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid has a molecular weight of 516.64 g/mol, XLogP of 3.91, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid is sourced from PubChem (CID 175059949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).