benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate

C33H43F2NO7 — CID 159827829

IUPACbenzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](COC(F)F)CC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H43F2NO7/c1-22(2)16-27(36-30(39)26(21-42-32(34)35)19-29(38)43-33(3,4)5)28(37)18-25(17-23-12-8-6-9-13-23)31(40)41-20-24-14-10-7-11-15-24/h6-15,22,25-27,32H,16-21H2,1-5H3,(H,36,39)/t25-,26+,27+/m1/s1
InChIKeyNNBMSPAZKMSEFX-PVHODMMVSA-N
MW603.70 g/mol
LogP5.67
Rot. Bonds17

About benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate

benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate (PubChem CID 159827829) has the molecular formula C33H43F2NO7 and a molecular weight of 603.70 g/mol. Its IUPAC name is benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate.

Molecular Properties

Compound Namebenzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate
PubChem CID159827829
Molecular FormulaC33H43F2NO7
Molecular Weight603.70 g/mol
Exact Mass603.30
IUPAC Namebenzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](COC(F)F)CC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H43F2NO7/c1-22(2)16-27(36-30(39)26(21-42-32(34)35)19-29(38)43-33(3,4)5)28(37)18-25(17-23-12-8-6-9-13-23)31(40)41-20-24-14-10-7-11-15-24/h6-15,22,25-27,32H,16-21H2,1-5H3,(H,36,39)/t25-,26+,27+/m1/s1
InChIKeyNNBMSPAZKMSEFX-PVHODMMVSA-N
XLogP5.67
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate with MolForge

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Related Compounds

benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 144572353
1-O-benzyl 4-O-tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]butanedioate
CID 10602181
benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate
CID 158055446
(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 158096887
benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 159079899
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 118247987
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate
CID 90060627
tert-butyl N-[6-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 20739133
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride
CID 118276490
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(difluoromethoxy)propanoyl]amino]-3-(difluoromethoxy)propanoyl]amino]-4-methylpentanoate
CID 118288421
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 118288437

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate?
The IUPAC name of benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate (CID 159827829) is benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate.
What is the SMILES notation for benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate?
The canonical SMILES for benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate is CC(C)C[C@H](NC(=O)[C@H](COC(F)F)CC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate?
The InChIKey is NNBMSPAZKMSEFX-PVHODMMVSA-N. The full InChI is InChI=1S/C33H43F2NO7/c1-22(2)16-27(36-30(39)26(21-42-32(34)35)19-29(38)43-33(3,4)5)28(37)18-25(17-23-12-8-6-9-13-23)31(40)41-20-24-14-10-7-11-15-24/h6-15,22,25-27,32H,16-21H2,1-5H3,(H,36,39)/t25-,26+,27+/m1/s1.
What are the key properties of benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate?
benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate has a molecular weight of 603.70 g/mol, XLogP of 5.67, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate is sourced from PubChem (CID 159827829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).