benzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate

C33H41N3O6 — CID 159725723

IUPACbenzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate
SMILESCC(C)C[C@H](CC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(CN2CCOCC2)on1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H41N3O6/c1-24(2)19-27(33(39)41-23-26-11-7-4-8-12-26)20-31(37)29(14-13-25-9-5-3-6-10-25)34-32(38)30-21-28(42-35-30)22-36-15-17-40-18-16-36/h3-12,21,24,27,29H,13-20,22-23H2,1-2H3,(H,34,38)/t27-,29+/m1/s1
InChIKeyOSLLDVVBSRRYON-PXJZQJOASA-N
MW575.71 g/mol
LogP4.60
Rot. Bonds15

About benzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate

benzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate (PubChem CID 159725723) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is benzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate.

Molecular Properties

Compound Namebenzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate
PubChem CID159725723
Molecular FormulaC33H41N3O6
Molecular Weight575.71 g/mol
Exact Mass575.30
IUPAC Namebenzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate
SMILESCC(C)C[C@H](CC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(CN2CCOCC2)on1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H41N3O6/c1-24(2)19-27(33(39)41-23-26-11-7-4-8-12-26)20-31(37)29(14-13-25-9-5-3-6-10-25)34-32(38)30-21-28(42-35-30)22-36-15-17-40-18-16-36/h3-12,21,24,27,29H,13-20,22-23H2,1-2H3,(H,34,38)/t27-,29+/m1/s1
InChIKeyOSLLDVVBSRRYON-PXJZQJOASA-N
XLogP4.60
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 118673067
N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 158169912
N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 129207289
N-[(3S,6R)-6-benzyl-7-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 160992701
benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 158055447
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
N-[6-(methoxymethyl)-7-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-4,7-dioxo-1-phenylheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide;2-(methoxymethyl)-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-5-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-oxo-7-phenylheptanamide;N-[6-(methoxymethyl)-7-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxo-1-phenylheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide;2-(methoxymethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-oxo-7-phenylheptanamide;N-[7-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-4,7-dioxo-1-phenyl-6-(1,3-thiazol-4-ylmethyl)heptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 158161461
5-(morpholin-4-ylmethyl)-N-[(1R)-1-phenylethyl]-1,2-oxazole-3-carboxamide
CID 92725034
methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane
CID 161240449
N-[(4S,7S)-7-(methoxymethyl)-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 160992702
N-[6-benzyl-7-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-4,7-dioxo-1-phenylheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide;5-methyl-N-[(6R)-7-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-4,7-dioxo-1-phenyl-6-(pyridin-4-ylmethyl)heptan-3-yl]-1,2-oxazole-3-carboxamide;2-methyl-N-[7-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-4,7-dioxo-1-phenyl-6-(pyridin-4-ylmethyl)heptan-3-yl]-1,3-thiazole-5-carboxamide;N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-5-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide
CID 158776265
N-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 59217732

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate?
The IUPAC name of benzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate (CID 159725723) is benzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate.
What is the SMILES notation for benzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate?
The canonical SMILES for benzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate is CC(C)C[C@H](CC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(CN2CCOCC2)on1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate?
The InChIKey is OSLLDVVBSRRYON-PXJZQJOASA-N. The full InChI is InChI=1S/C33H41N3O6/c1-24(2)19-27(33(39)41-23-26-11-7-4-8-12-26)20-31(37)29(14-13-25-9-5-3-6-10-25)34-32(38)30-21-28(42-35-30)22-36-15-17-40-18-16-36/h3-12,21,24,27,29H,13-20,22-23H2,1-2H3,(H,34,38)/t27-,29+/m1/s1.
What are the key properties of benzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate?
benzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate has a molecular weight of 575.71 g/mol, XLogP of 4.60, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5S)-2-(2-methylpropyl)-5-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-oxo-7-phenylheptanoate is sourced from PubChem (CID 159725723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).