(2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide

C22H40N2O16 — CID 102178957

IUPAC(2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide
SMILESCO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1NC(=O)[C@H](C)N
InChIInChI=1S/C22H40N2O16/c1-6(23)19(34)24-10-18(40-22-16(33)14(31)12(29)8(4-26)37-22)17(9(5-27)38-20(10)35-2)39-21-15(32)13(30)11(28)7(3-25)36-21/h6-18,20-22,25-33H,3-5,23H2,1-2H3,(H,24,34)/t6-,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18+,20-,21+,22-/m0/s1
InChIKeyIGXATVBUYJGHAF-BHVNLQEOSA-N
MW588.56 g/mol
LogP-7.45
Rot. Bonds10

About (2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide

(2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide (PubChem CID 102178957) has the molecular formula C22H40N2O16 and a molecular weight of 588.56 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide
PubChem CID102178957
Molecular FormulaC22H40N2O16
Molecular Weight588.56 g/mol
Exact Mass588.24
IUPAC Name(2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide
SMILESCO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1NC(=O)[C@H](C)N
InChIInChI=1S/C22H40N2O16/c1-6(23)19(34)24-10-18(40-22-16(33)14(31)12(29)8(4-26)37-22)17(9(5-27)38-20(10)35-2)39-21-15(32)13(30)11(28)7(3-25)36-21/h6-18,20-22,25-33H,3-5,23H2,1-2H3,(H,24,34)/t6-,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18+,20-,21+,22-/m0/s1
InChIKeyIGXATVBUYJGHAF-BHVNLQEOSA-N
XLogP-7.45
TPSA292.57 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 5-7.45
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Analyze (2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 3660162
N-[(2R,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 84973162
tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 25136747
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10720702
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 102436276
N-[(2R,5S)-5-[(2S,5S,6S)-4-[(2S,5S)-3-acetamido-5-[(2S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 163598828
(2R,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71132378
(2R,3R,4S,5S,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59360925
(2R,3S,4S,5S,6R)-2-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102602594
(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124789581
(2S,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 93233211
(2S,4S,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158464643

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide (CID 102178957) is (2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide is CO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1NC(=O)[C@H](C)N.
What is the InChIKey of (2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide?
The InChIKey is IGXATVBUYJGHAF-BHVNLQEOSA-N. The full InChI is InChI=1S/C22H40N2O16/c1-6(23)19(34)24-10-18(40-22-16(33)14(31)12(29)8(4-26)37-22)17(9(5-27)38-20(10)35-2)39-21-15(32)13(30)11(28)7(3-25)36-21/h6-18,20-22,25-33H,3-5,23H2,1-2H3,(H,24,34)/t6-,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18+,20-,21+,22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide?
(2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide has a molecular weight of 588.56 g/mol, XLogP of -7.45, 10 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propanamide is sourced from PubChem (CID 102178957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).