(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid

C33H44N2O6 — CID 159333568

IUPAC(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H44N2O6/c1-24(2)19-30(31(37)22-28(33(39)40)20-26-11-7-4-8-12-26)34-32(38)27(14-13-25-9-5-3-6-10-25)21-29(36)23-35-15-17-41-18-16-35/h3-12,24,27-28,30H,13-23H2,1-2H3,(H,34,38)(H,39,40)/t27-,28+,30-/m0/s1
InChIKeyBOVOQQLHLDJSNG-LXQNXJGFSA-N
MW564.72 g/mol
LogP3.96
Rot. Bonds17

About (2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid

(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid (PubChem CID 159333568) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is (2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid.

Molecular Properties

Compound Name(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid
PubChem CID159333568
Molecular FormulaC33H44N2O6
Molecular Weight564.72 g/mol
Exact Mass564.32
IUPAC Name(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H44N2O6/c1-24(2)19-30(31(37)22-28(33(39)40)20-26-11-7-4-8-12-26)34-32(38)27(14-13-25-9-5-3-6-10-25)21-29(36)23-35-15-17-41-18-16-35/h3-12,24,27-28,30H,13-23H2,1-2H3,(H,34,38)(H,39,40)/t27-,28+,30-/m0/s1
InChIKeyBOVOQQLHLDJSNG-LXQNXJGFSA-N
XLogP3.96
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.72
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 158055447
ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 167614584
(2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid;yttrium
CID 158647715
benzyl (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoate;ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 167614583
(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide
CID 158683204
(2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide
CID 158533901
(2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoic acid
CID 86296152
(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide
CID 157212185
(2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide
CID 160530939
[(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate
CID 147711881
N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide
CID 158353688
(2S)-2-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;bis((2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid);bis(yttrium);hydrate
CID 158664312

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid?
The IUPAC name of (2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid (CID 159333568) is (2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid.
What is the SMILES notation for (2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid?
The canonical SMILES for (2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid is CC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid?
The InChIKey is BOVOQQLHLDJSNG-LXQNXJGFSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-24(2)19-30(31(37)22-28(33(39)40)20-26-11-7-4-8-12-26)34-32(38)27(14-13-25-9-5-3-6-10-25)21-29(36)23-35-15-17-41-18-16-35/h3-12,24,27-28,30H,13-23H2,1-2H3,(H,34,38)(H,39,40)/t27-,28+,30-/m0/s1.
What are the key properties of (2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid?
(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid has a molecular weight of 564.72 g/mol, XLogP of 3.96, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid is sourced from PubChem (CID 159333568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).