benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate

C37H56N4O10 — CID 163870297

IUPACbenzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CNC(=O)[C@@H]1OC(C)(C)OCC1(C)C)NC(=O)OCc1ccccc1.C[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H30N2O5.C17H26N2O5/c1-14(22-18(24)25-12-15-9-7-6-8-10-15)11-21-17(23)16-19(2,3)13-26-20(4,5)27-16;1-12(9-18-15(22)14(21)17(2,3)11-20)19-16(23)24-10-13-7-5-4-6-8-13/h6-10,14,16H,11-13H2,1-5H3,(H,21,23)(H,22,24);4-8,12,14,20-21H,9-11H2,1-3H3,(H,18,22)(H,19,23)/t14-,16-;12-,14-/m00/s1
InChIKeyPKFFOJYISMQFOX-SHGANBLHSA-N
MW716.87 g/mol
LogP3.39
Rot. Bonds14

About benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate (PubChem CID 163870297) has the molecular formula C37H56N4O10 and a molecular weight of 716.87 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate
PubChem CID163870297
Molecular FormulaC37H56N4O10
Molecular Weight716.87 g/mol
Exact Mass716.40
IUPAC Namebenzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CNC(=O)[C@@H]1OC(C)(C)OCC1(C)C)NC(=O)OCc1ccccc1.C[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H30N2O5.C17H26N2O5/c1-14(22-18(24)25-12-15-9-7-6-8-10-15)11-21-17(23)16-19(2,3)13-26-20(4,5)27-16;1-12(9-18-15(22)14(21)17(2,3)11-20)19-16(23)24-10-13-7-5-4-6-8-13/h6-10,14,16H,11-13H2,1-5H3,(H,21,23)(H,22,24);4-8,12,14,20-21H,9-11H2,1-3H3,(H,18,22)(H,19,23)/t14-,16-;12-,14-/m00/s1
InChIKeyPKFFOJYISMQFOX-SHGANBLHSA-N
XLogP3.39
TPSA193.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 53.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propan-2-yl]carbamate
CID 154967000
(2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen
CID 163438030
(4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid
CID 163539862
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608
benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 10992603
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
CID 53422332
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138753088

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate (CID 163870297) is benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate is C[C@@H](CNC(=O)[C@@H]1OC(C)(C)OCC1(C)C)NC(=O)OCc1ccccc1.C[C@@H](CNC(=O)[C@H](O)C(C)(C)CO)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate?
The InChIKey is PKFFOJYISMQFOX-SHGANBLHSA-N. The full InChI is InChI=1S/C20H30N2O5.C17H26N2O5/c1-14(22-18(24)25-12-15-9-7-6-8-10-15)11-21-17(23)16-19(2,3)13-26-20(4,5)27-16;1-12(9-18-15(22)14(21)17(2,3)11-20)19-16(23)24-10-13-7-5-4-6-8-13/h6-10,14,16H,11-13H2,1-5H3,(H,21,23)(H,22,24);4-8,12,14,20-21H,9-11H2,1-3H3,(H,18,22)(H,19,23)/t14-,16-;12-,14-/m00/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate has a molecular weight of 716.87 g/mol, XLogP of 3.39, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 163870297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).