N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide

C18H32N2O10S2 — CID 171600474

IUPACN-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide
SMILESCO[C@@H]1C(CO)O[C@@H](O[C@H]2C(O)C(NC(=O)CS)[C@H](C)O[C@H]2CO)C(NC(=O)CS)[C@H]1O
InChIInChI=1S/C18H32N2O10S2/c1-7-12(19-10(23)5-31)14(25)17(9(4-22)28-7)30-18-13(20-11(24)6-32)15(26)16(27-2)8(3-21)29-18/h7-9,12-18,21-22,25-26,31-32H,3-6H2,1-2H3,(H,19,23)(H,20,24)/t7-,8?,9-,12?,13?,14?,15+,16+,17+,18-/m0/s1
InChIKeyNEAXQYQCTBLLEV-WNLJRLMGSA-N
MW500.59 g/mol
LogP-3.57
Rot. Bonds9

About N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide

N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide (PubChem CID 171600474) has the molecular formula C18H32N2O10S2 and a molecular weight of 500.59 g/mol. Its IUPAC name is N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide
PubChem CID171600474
Molecular FormulaC18H32N2O10S2
Molecular Weight500.59 g/mol
Exact Mass500.15
IUPAC NameN-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide
SMILESCO[C@@H]1C(CO)O[C@@H](O[C@H]2C(O)C(NC(=O)CS)[C@H](C)O[C@H]2CO)C(NC(=O)CS)[C@H]1O
InChIInChI=1S/C18H32N2O10S2/c1-7-12(19-10(23)5-31)14(25)17(9(4-22)28-7)30-18-13(20-11(24)6-32)15(26)16(27-2)8(3-21)29-18/h7-9,12-18,21-22,25-26,31-32H,3-6H2,1-2H3,(H,19,23)(H,20,24)/t7-,8?,9-,12?,13?,14?,15+,16+,17+,18-/m0/s1
InChIKeyNEAXQYQCTBLLEV-WNLJRLMGSA-N
XLogP-3.57
TPSA176.04 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 5-3.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide with MolForge

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Related Compounds

N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 158807122
[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]azanium
CID 140889398
N-[(2S,5S,6S)-5-[(2S,4R,5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 140525939
N-[(2S,3S,4R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]-2-methylprop-2-enamide
CID 147869647
N-[5-[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 59022417
2-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]acetic acid
CID 154627440
tetrakis([2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanide);tetrakis(yttrium)
CID 159614309
N-[(2R,4R,5S)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70842014
N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 123740799
N-[(2S,5S)-2-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 130233693
(2S)-N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2,6-diaminohexanamide
CID 59022424
N-[(4R,5R)-6-[[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide
CID 89111795

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide?
The IUPAC name of N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide (CID 171600474) is N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide.
What is the SMILES notation for N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide?
The canonical SMILES for N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide is CO[C@@H]1C(CO)O[C@@H](O[C@H]2C(O)C(NC(=O)CS)[C@H](C)O[C@H]2CO)C(NC(=O)CS)[C@H]1O.
What is the InChIKey of N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide?
The InChIKey is NEAXQYQCTBLLEV-WNLJRLMGSA-N. The full InChI is InChI=1S/C18H32N2O10S2/c1-7-12(19-10(23)5-31)14(25)17(9(4-22)28-7)30-18-13(20-11(24)6-32)15(26)16(27-2)8(3-21)29-18/h7-9,12-18,21-22,25-26,31-32H,3-6H2,1-2H3,(H,19,23)(H,20,24)/t7-,8?,9-,12?,13?,14?,15+,16+,17+,18-/m0/s1.
What are the key properties of N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide?
N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide has a molecular weight of 500.59 g/mol, XLogP of -3.57, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S,6S)-4-hydroxy-5-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2-sulfanylacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-2-sulfanylacetamide is sourced from PubChem (CID 171600474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).