tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C28H50N2O18 — CID 59018975

IUPACtert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)NC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
InChIInChI=1S/C28H50N2O18/c1-5-6-10(29-27(42)48-28(2,3)4)23(41)30-24-18(38)16(36)21(12(8-32)43-24)46-26-20(40)17(37)22(13(9-33)45-26)47-25-19(39)15(35)14(34)11(7-31)44-25/h10-22,24-26,31-40H,5-9H2,1-4H3,(H,29,42)(H,30,41)
InChIKeySJUPRSRPOGZEDQ-UHFFFAOYSA-N
MW702.70 g/mol
LogP-5.76
Rot. Bonds12

About tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 59018975) has the molecular formula C28H50N2O18 and a molecular weight of 702.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID59018975
Molecular FormulaC28H50N2O18
Molecular Weight702.70 g/mol
Exact Mass702.31
IUPAC Nametert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)NC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
InChIInChI=1S/C28H50N2O18/c1-5-6-10(29-27(42)48-28(2,3)4)23(41)30-24-18(38)16(36)21(12(8-32)43-24)46-26-20(40)17(37)22(13(9-33)45-26)47-25-19(39)15(35)14(34)11(7-31)44-25/h10-22,24-26,31-40H,5-9H2,1-4H3,(H,29,42)(H,30,41)
InChIKeySJUPRSRPOGZEDQ-UHFFFAOYSA-N
XLogP-5.76
TPSA315.88 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.70
LogP ≤ 5-5.76
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Analyze tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

N-[(3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]octadecanamide
CID 67702927
N-[(2R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-iodoacetamide
CID 89112026
2-chloro-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide
CID 23238257
N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N'-(2-methyl-3-oxotetradecan-4-yl)butanediamide
CID 59335275
2-[[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 139025199
N-[(2R,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-methyl-4-oxohexanamide
CID 59335261
2-amino-N-[1-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]dodecanamide
CID 70882080
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10462067
2-aminooxy-N-[(2R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide
CID 59059976
(4S)-4-[2-[2-[2-[2-[[12,19-bis[2-[2-[2-[2-[[(2S)-4-carboxy-1-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-5-oxopentanoic acid
CID 11094524
(2S)-2-[[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-methylsulfanylbutanoic acid
CID 139920710
(2R,4S,5S)-2-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174111415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 59018975) is tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CCCC(NC(=O)OC(C)(C)C)C(=O)NC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O.
What is the InChIKey of tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is SJUPRSRPOGZEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N2O18/c1-5-6-10(29-27(42)48-28(2,3)4)23(41)30-24-18(38)16(36)21(12(8-32)43-24)46-26-20(40)17(37)22(13(9-33)45-26)47-25-19(39)15(35)14(34)11(7-31)44-25/h10-22,24-26,31-40H,5-9H2,1-4H3,(H,29,42)(H,30,41).
What are the key properties of tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 702.70 g/mol, XLogP of -5.76, 12 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 59018975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).