N,N'-Diacetylchitobiose

C16H28N2O11 — CID 439544

IUPACN-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O
InChIInChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1
InChIKeyCDOJPCSDOXYJJF-CBTAGEKQSA-N
MW424.40 g/mol
LogP-4.70
Rot. Bonds6

About N,N'-Diacetylchitobiose

N,N'-Diacetylchitobiose (PubChem CID 439544) has the molecular formula C16H28N2O11 and a molecular weight of 424.40 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN,N'-Diacetylchitobiose
PubChem CID439544
Molecular FormulaC16H28N2O11
Molecular Weight424.40 g/mol
Exact Mass424.17
IUPAC NameN-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O
InChIInChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1
InChIKeyCDOJPCSDOXYJJF-CBTAGEKQSA-N
XLogP-4.70
TPSA207.00 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity579

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500424.40
LogP ≤ 5-4.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Related Compounds

N-acetyl-alpha-D-galactosamine
CID 84265
N-Acetyllactosamine
CID 439271
alpha-D-N-Acetylmannosamine
CID 644170
N-Acetyl-D-Glucosamine
CID 439174
N-acetyl-beta-D-galactosamine
CID 440552
N-Acetyl-D-Mannosamine
CID 439281
2-(Acetylamino)-2-deoxy-beta-D-mannopyranose
CID 11096158
N-Acetyl-Hexosamine
CID 899
N-Acetyl-Alpha-D-Glucosamine
CID 82313
N-ACETYL-beta-D-GLUCOSAMINE
CID 24139
Keratan
CID 446715
beta-D-Manp-(1->4)-beta-D-GlcpNAc
CID 70698368

Frequently Asked Questions

What is the IUPAC name of N,N'-Diacetylchitobiose?
The IUPAC name of N,N'-Diacetylchitobiose (CID 439544) is N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N,N'-Diacetylchitobiose?
The canonical SMILES for N,N'-Diacetylchitobiose is CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O.
What is the InChIKey of N,N'-Diacetylchitobiose?
The InChIKey is CDOJPCSDOXYJJF-CBTAGEKQSA-N. The full InChI is InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1.
What are the key properties of N,N'-Diacetylchitobiose?
N,N'-Diacetylchitobiose has a molecular weight of 424.40 g/mol, XLogP of -4.70, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-Diacetylchitobiose is sourced from PubChem (CID 439544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).