(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

C28H52N2O22 — CID 18644964

IUPAC(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
SMILESCN(CCN(C)C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChIInChI=1S/C28H52N2O22/c1-29(25(47)19(43)17(41)23(9(35)5-31)51-27-21(45)15(39)13(37)11(7-33)49-27)3-4-30(2)26(48)20(44)18(42)24(10(36)6-32)52-28-22(46)16(40)14(38)12(8-34)50-28/h9-24,27-28,31-46H,3-8H2,1-2H3/t9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,27+,28+/m1/s1
InChIKeyBJSQNCVZXAPHRX-XPENBOTFSA-N
MW768.72 g/mol
LogP-11.58
Rot. Bonds19

About (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (PubChem CID 18644964) has the molecular formula C28H52N2O22 and a molecular weight of 768.72 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
PubChem CID18644964
Molecular FormulaC28H52N2O22
Molecular Weight768.72 g/mol
Exact Mass768.30
IUPAC Name(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
SMILESCN(CCN(C)C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChIInChI=1S/C28H52N2O22/c1-29(25(47)19(43)17(41)23(9(35)5-31)51-27-21(45)15(39)13(37)11(7-33)49-27)3-4-30(2)26(48)20(44)18(42)24(10(36)6-32)52-28-22(46)16(40)14(38)12(8-34)50-28/h9-24,27-28,31-46H,3-8H2,1-2H3/t9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,27+,28+/m1/s1
InChIKeyBJSQNCVZXAPHRX-XPENBOTFSA-N
XLogP-11.58
TPSA401.22 Ų
H-Bond Donors16
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.72
LogP ≤ 5-11.58
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1022

Analyze (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The IUPAC name of (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (CID 18644964) is (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.
What is the SMILES notation for (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The canonical SMILES for (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is CN(CCN(C)C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The InChIKey is BJSQNCVZXAPHRX-XPENBOTFSA-N. The full InChI is InChI=1S/C28H52N2O22/c1-29(25(47)19(43)17(41)23(9(35)5-31)51-27-21(45)15(39)13(37)11(7-33)49-27)3-4-30(2)26(48)20(44)18(42)24(10(36)6-32)52-28-22(46)16(40)14(38)12(8-34)50-28/h9-24,27-28,31-46H,3-8H2,1-2H3/t9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,27+,28+/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide has a molecular weight of 768.72 g/mol, XLogP of -11.58, 19 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-methyl-N-[2-[methyl-[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is sourced from PubChem (CID 18644964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).