2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide

C22H39N3O9 — CID 40781656

IUPAC2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C[C@H]1O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H39N3O9/c1-10(2)23-17(27)6-13-19(29)21(31)15(33-13)8-25(12(5)26)9-16-22(32)20(30)14(34-16)7-18(28)24-11(3)4/h10-11,13-16,19-22,29-32H,6-9H2,1-5H3,(H,23,27)(H,24,28)/t13-,14-,15+,16+,19-,20-,21+,22+/m0/s1
InChIKeyKQQCRTDJURNGPY-LPYBBYSPSA-N
MW489.57 g/mol
LogP-2.36
Rot. Bonds10

About 2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide

2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide (PubChem CID 40781656) has the molecular formula C22H39N3O9 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
PubChem CID40781656
Molecular FormulaC22H39N3O9
Molecular Weight489.57 g/mol
Exact Mass489.27
IUPAC Name2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
SMILESCC(=O)N(C[C@H]1O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H39N3O9/c1-10(2)23-17(27)6-13-19(29)21(31)15(33-13)8-25(12(5)26)9-16-22(32)20(30)14(34-16)7-18(28)24-11(3)4/h10-11,13-16,19-22,29-32H,6-9H2,1-5H3,(H,23,27)(H,24,28)/t13-,14-,15+,16+,19-,20-,21+,22+/m0/s1
InChIKeyKQQCRTDJURNGPY-LPYBBYSPSA-N
XLogP-2.36
TPSA177.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide (CID 40781656) is 2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide is CC(=O)N(C[C@H]1O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide?
The InChIKey is KQQCRTDJURNGPY-LPYBBYSPSA-N. The full InChI is InChI=1S/C22H39N3O9/c1-10(2)23-17(27)6-13-19(29)21(31)15(33-13)8-25(12(5)26)9-16-22(32)20(30)14(34-16)7-18(28)24-11(3)4/h10-11,13-16,19-22,29-32H,6-9H2,1-5H3,(H,23,27)(H,24,28)/t13-,14-,15+,16+,19-,20-,21+,22+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide?
2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide has a molecular weight of 489.57 g/mol, XLogP of -2.36, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-[[acetyl-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]amino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 40781656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).