[4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate

C23H35N3O10 — CID 164901991

IUPAC[4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate
SMILESCC(C)C(C(N)=O)N(C)C(=O)OCc1ccc(NC(=O)CCO[C@@H]2O[C@H](CO)C(O)[C@H](O)C2O)cc1
InChIInChI=1S/C23H35N3O10/c1-12(2)17(21(24)32)26(3)23(33)35-11-13-4-6-14(7-5-13)25-16(28)8-9-34-22-20(31)19(30)18(29)15(10-27)36-22/h4-7,12,15,17-20,22,27,29-31H,8-11H2,1-3H3,(H2,24,32)(H,25,28)/t15-,17?,18?,19+,20?,22-/m1/s1
InChIKeyOKCQYIBPPUPDFI-RTHIIYKDSA-N
MW513.54 g/mol
LogP-1.09
Rot. Bonds11

About [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate

[4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate (PubChem CID 164901991) has the molecular formula C23H35N3O10 and a molecular weight of 513.54 g/mol. Its IUPAC name is [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Name[4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate
PubChem CID164901991
Molecular FormulaC23H35N3O10
Molecular Weight513.54 g/mol
Exact Mass513.23
IUPAC Name[4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate
SMILESCC(C)C(C(N)=O)N(C)C(=O)OCc1ccc(NC(=O)CCO[C@@H]2O[C@H](CO)C(O)[C@H](O)C2O)cc1
InChIInChI=1S/C23H35N3O10/c1-12(2)17(21(24)32)26(3)23(33)35-11-13-4-6-14(7-5-13)25-16(28)8-9-34-22-20(31)19(30)18(29)15(10-27)36-22/h4-7,12,15,17-20,22,27,29-31H,8-11H2,1-3H3,(H2,24,32)(H,25,28)/t15-,17?,18?,19+,20?,22-/m1/s1
InChIKeyOKCQYIBPPUPDFI-RTHIIYKDSA-N
XLogP-1.09
TPSA201.11 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 5-1.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate with MolForge

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Related Compounds

[4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoylamino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 164901996
[4-(4-methylpentanoylamino)phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 143795462
[4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 146232268
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]oxane-3,4,5-triol
CID 10088852
N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 102029429
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]dodecanamide
CID 21079998
methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 145375010
7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid
CID 174271771
(2S)-2-amino-N,N'-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentanediamide
CID 135337844
(2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153319118

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate?
The IUPAC name of [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate (CID 164901991) is [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate.
What is the SMILES notation for [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate?
The canonical SMILES for [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate is CC(C)C(C(N)=O)N(C)C(=O)OCc1ccc(NC(=O)CCO[C@@H]2O[C@H](CO)C(O)[C@H](O)C2O)cc1.
What is the InChIKey of [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate?
The InChIKey is OKCQYIBPPUPDFI-RTHIIYKDSA-N. The full InChI is InChI=1S/C23H35N3O10/c1-12(2)17(21(24)32)26(3)23(33)35-11-13-4-6-14(7-5-13)25-16(28)8-9-34-22-20(31)19(30)18(29)15(10-27)36-22/h4-7,12,15,17-20,22,27,29-31H,8-11H2,1-3H3,(H2,24,32)(H,25,28)/t15-,17?,18?,19+,20?,22-/m1/s1.
What are the key properties of [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate?
[4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate has a molecular weight of 513.54 g/mol, XLogP of -1.09, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 164901991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).