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

C35H48N2O6 — CID 167614584

IUPACethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
SMILESCCOC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)Cc1ccccc1
InChIInChI=1S/C35H48N2O6/c1-4-43-35(41)30(22-28-13-9-6-10-14-28)24-33(39)32(21-26(2)3)36-34(40)29(16-15-27-11-7-5-8-12-27)23-31(38)25-37-17-19-42-20-18-37/h5-14,26,29-30,32H,4,15-25H2,1-3H3,(H,36,40)/t29-,30-,32+/m1/s1
InChIKeyVRFKJHDEXHUJHR-FUWNPBJGSA-N
MW592.78 g/mol
LogP4.44
Rot. Bonds18

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

ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate (PubChem CID 167614584) has the molecular formula C35H48N2O6 and a molecular weight of 592.78 g/mol. Its IUPAC name is ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate.

Molecular Properties

Compound Nameethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
PubChem CID167614584
Molecular FormulaC35H48N2O6
Molecular Weight592.78 g/mol
Exact Mass592.35
IUPAC Nameethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
SMILESCCOC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)Cc1ccccc1
InChIInChI=1S/C35H48N2O6/c1-4-43-35(41)30(22-28-13-9-6-10-14-28)24-33(39)32(21-26(2)3)36-34(40)29(16-15-27-11-7-5-8-12-27)23-31(38)25-37-17-19-42-20-18-37/h5-14,26,29-30,32H,4,15-25H2,1-3H3,(H,36,40)/t29-,30-,32+/m1/s1
InChIKeyVRFKJHDEXHUJHR-FUWNPBJGSA-N
XLogP4.44
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.78
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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
benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 158055447
(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid
CID 159333568
(2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid;yttrium
CID 158647715
[(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
methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane
CID 161240449
(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
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate?
The IUPAC name of ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate (CID 167614584) is ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate.
What is the SMILES notation for ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate?
The canonical SMILES for ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate is CCOC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)Cc1ccccc1.
What is the InChIKey of ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate?
The InChIKey is VRFKJHDEXHUJHR-FUWNPBJGSA-N. The full InChI is InChI=1S/C35H48N2O6/c1-4-43-35(41)30(22-28-13-9-6-10-14-28)24-33(39)32(21-26(2)3)36-34(40)29(16-15-27-11-7-5-8-12-27)23-31(38)25-37-17-19-42-20-18-37/h5-14,26,29-30,32H,4,15-25H2,1-3H3,(H,36,40)/t29-,30-,32+/m1/s1.
What are the key properties of ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate?
ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate has a molecular weight of 592.78 g/mol, XLogP of 4.44, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate is sourced from PubChem (CID 167614584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).