(2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid

C30H40N2O6 — CID 139368417

IUPAC(2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESCCOC(=O)C(CC(C)C)NC(=O)CCC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](C)C(=O)O
InChIInChI=1S/C30H40N2O6/c1-5-38-30(37)26(17-20(2)3)32-28(34)16-15-27(33)31-25(18-21(4)29(35)36)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h6-14,20-21,25-26H,5,15-19H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)/t21-,25+,26?/m1/s1
InChIKeyWPXOSKWJYVIVKT-YUHGSZGMSA-N
MW524.66 g/mol
LogP4.37
Rot. Bonds15

About (2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid

(2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid (PubChem CID 139368417) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is (2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
PubChem CID139368417
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Name(2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESCCOC(=O)C(CC(C)C)NC(=O)CCC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](C)C(=O)O
InChIInChI=1S/C30H40N2O6/c1-5-38-30(37)26(17-20(2)3)32-28(34)16-15-27(33)31-25(18-21(4)29(35)36)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h6-14,20-21,25-26H,5,15-19H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)/t21-,25+,26?/m1/s1
InChIKeyWPXOSKWJYVIVKT-YUHGSZGMSA-N
XLogP4.37
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 139368435
4-[[(2S,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 122172973
(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
CID 74088781
ethyl (2R,4S)-4-(4,4-dihydroxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 138720356
ethyl (2R,4S)-4-[[(6R)-6-acetyl-8-methyl-4-oxononanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 159622415
ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 57204865
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate
CID 155691563
2,2,3,3-tetradeuterio-4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 129010205
ethyl 4-[[4-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 155093781
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid (CID 139368417) is (2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid is CCOC(=O)C(CC(C)C)NC(=O)CCC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](C)C(=O)O.
What is the InChIKey of (2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is WPXOSKWJYVIVKT-YUHGSZGMSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-5-38-30(37)26(17-20(2)3)32-28(34)16-15-27(33)31-25(18-21(4)29(35)36)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h6-14,20-21,25-26H,5,15-19H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)/t21-,25+,26?/m1/s1.
What are the key properties of (2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?
(2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 524.66 g/mol, XLogP of 4.37, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 139368417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).