(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-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 67254650

IUPAC(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-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[C@H]1C(N[C@@H](COC(=O)[C@H]([C@@H](C)O)N(C(C)=O)C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H40N4O15/c1-7(30)15(27(9(3)32)21-13(24)18(35)16(33)12(5-29)42-21)23(39)40-6-10(22(37)38)26-20-14(25-8(2)31)19(36)17(34)11(4-28)41-20/h7,10-21,26,28-30,33-36H,4-6,24H2,1-3H3,(H,25,31)(H,37,38)/t7-,10+,11-,12-,13-,14-,15+,16-,17-,18-,19-,20?,21?/m1/s1
InChIKeyHLYOXWAECVYPFM-GYCBIXLHSA-N
MW612.59 g/mol
LogP-7.12
Rot. Bonds12

About (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-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-[[(3R,4R,5S,6R)-3-acetamido-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 67254650) has the molecular formula C23H40N4O15 and a molecular weight of 612.59 g/mol. Its IUPAC name is (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-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-[[(3R,4R,5S,6R)-3-acetamido-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 CID67254650
Molecular FormulaC23H40N4O15
Molecular Weight612.59 g/mol
Exact Mass612.25
IUPAC Name(2S)-2-[[(3R,4R,5S,6R)-3-acetamido-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[C@H]1C(N[C@@H](COC(=O)[C@H]([C@@H](C)O)N(C(C)=O)C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H40N4O15/c1-7(30)15(27(9(3)32)21-13(24)18(35)16(33)12(5-29)42-21)23(39)40-6-10(22(37)38)26-20-14(25-8(2)31)19(36)17(34)11(4-28)41-20/h7,10-21,26,28-30,33-36H,4-6,24H2,1-3H3,(H,25,31)(H,37,38)/t7-,10+,11-,12-,13-,14-,15+,16-,17-,18-,19-,20?,21?/m1/s1
InChIKeyHLYOXWAECVYPFM-GYCBIXLHSA-N
XLogP-7.12
TPSA311.13 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.59
LogP ≤ 5-7.12
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-[[(5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-amino-4-oxobutanoic acid
CID 177468301
(2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid
CID 90830548
2-[acetyl-[3-amino-4-(1-carboxyethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanoic acid
CID 156963527
(2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 159919167
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide
CID 72511715
N-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide
CID 59085141
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylamino)oxan-3-yl]acetamide;hydrochloride
CID 73011414
N-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylacetamide
CID 54363629
(2S)-4-[[(2R,3S,4S,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
CID 124552791
(2S)-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
CID 139567007
N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanediamide
CID 54454254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-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-[[(3R,4R,5S,6R)-3-acetamido-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 67254650) is (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-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-[[(3R,4R,5S,6R)-3-acetamido-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-[[(3R,4R,5S,6R)-3-acetamido-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[C@H]1C(N[C@@H](COC(=O)[C@H]([C@@H](C)O)N(C(C)=O)C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-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 HLYOXWAECVYPFM-GYCBIXLHSA-N. The full InChI is InChI=1S/C23H40N4O15/c1-7(30)15(27(9(3)32)21-13(24)18(35)16(33)12(5-29)42-21)23(39)40-6-10(22(37)38)26-20-14(25-8(2)31)19(36)17(34)11(4-28)41-20/h7,10-21,26,28-30,33-36H,4-6,24H2,1-3H3,(H,25,31)(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-[[(3R,4R,5S,6R)-3-acetamido-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-[[(3R,4R,5S,6R)-3-acetamido-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 -7.12, 12 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,4R,5S,6R)-3-acetamido-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 67254650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).