(2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid

C23H40N4O15 — CID 67247519

IUPAC(2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid
SMILESCC(=O)N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@H](C(=O)OC[C@@H](C(=O)O)N(C(C)=O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@@H](C)O
InChIInChI=1S/C23H40N4O15/c1-7(30)15(27(9(3)32)21-14(25)19(36)17(34)12(5-29)42-21)23(39)40-6-10(22(37)38)26(8(2)31)20-13(24)18(35)16(33)11(4-28)41-20/h7,10-21,28-30,33-36H,4-6,24-25H2,1-3H3,(H,37,38)/t7-,10+,11-,12-,13-,14-,15+,16-,17-,18-,19-,20?,21?/m1/s1
InChIKeyROWAKCNKJRTBJM-GYCBIXLHSA-N
MW612.59 g/mol
LogP-7.04
Rot. Bonds11

About (2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid

(2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid (PubChem CID 67247519) has the molecular formula C23H40N4O15 and a molecular weight of 612.59 g/mol. Its IUPAC name is (2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid
PubChem CID67247519
Molecular FormulaC23H40N4O15
Molecular Weight612.59 g/mol
Exact Mass612.25
IUPAC Name(2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid
SMILESCC(=O)N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@H](C(=O)OC[C@@H](C(=O)O)N(C(C)=O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@@H](C)O
InChIInChI=1S/C23H40N4O15/c1-7(30)15(27(9(3)32)21-14(25)19(36)17(34)12(5-29)42-21)23(39)40-6-10(22(37)38)26(8(2)31)20-13(24)18(35)16(33)11(4-28)41-20/h7,10-21,28-30,33-36H,4-6,24-25H2,1-3H3,(H,37,38)/t7-,10+,11-,12-,13-,14-,15+,16-,17-,18-,19-,20?,21?/m1/s1
InChIKeyROWAKCNKJRTBJM-GYCBIXLHSA-N
XLogP-7.04
TPSA316.33 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.59
LogP ≤ 5-7.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid?
The IUPAC name of (2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid (CID 67247519) is (2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid is CC(=O)N(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@H](C(=O)OC[C@@H](C(=O)O)N(C(C)=O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@@H](C)O.
What is the InChIKey of (2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid?
The InChIKey is ROWAKCNKJRTBJM-GYCBIXLHSA-N. The full InChI is InChI=1S/C23H40N4O15/c1-7(30)15(27(9(3)32)21-14(25)19(36)17(34)12(5-29)42-21)23(39)40-6-10(22(37)38)26(8(2)31)20-13(24)18(35)16(33)11(4-28)41-20/h7,10-21,28-30,33-36H,4-6,24-25H2,1-3H3,(H,37,38)/t7-,10+,11-,12-,13-,14-,15+,16-,17-,18-,19-,20?,21?/m1/s1.
What are the key properties of (2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid?
(2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid has a molecular weight of 612.59 g/mol, XLogP of -7.04, 11 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-[(2S,3R)-2-[acetyl-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxybutanoyl]oxypropanoic acid is sourced from PubChem (CID 67247519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).