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(2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid

C22H40N2O10 — CID 157424377

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid
SMILESC[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCCC1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C22H40N2O10/c1-12(21(31)32)10-15(26)13(2)24-20(30)14(23)8-6-4-3-5-7-9-22(33)19(29)18(28)17(27)16(11-25)34-22/h12-14,16-19,25,27-29,33H,3-11,23H2,1-2H3,(H,24,30)(H,31,32)/t12-,13+,14+,16-,17+,18+,19-,22?/m1/s1
InChIKeyYQHGNOUIANWIQG-ZQKMGLDVSA-N
MW492.57 g/mol
LogP-1.61
Rot. Bonds15

About (2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid

(2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid (PubChem CID 157424377) has the molecular formula C22H40N2O10 and a molecular weight of 492.57 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid
PubChem CID157424377
Molecular FormulaC22H40N2O10
Molecular Weight492.57 g/mol
Exact Mass492.27
IUPAC Name(2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid
SMILESC[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCCC1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C22H40N2O10/c1-12(21(31)32)10-15(26)13(2)24-20(30)14(23)8-6-4-3-5-7-9-22(33)19(29)18(28)17(27)16(11-25)34-22/h12-14,16-19,25,27-29,33H,3-11,23H2,1-2H3,(H,24,30)(H,31,32)/t12-,13+,14+,16-,17+,18+,19-,22?/m1/s1
InChIKeyYQHGNOUIANWIQG-ZQKMGLDVSA-N
XLogP-1.61
TPSA219.87 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 5-1.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid?
The IUPAC name of (2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid (CID 157424377) is (2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid.
What is the SMILES notation for (2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid?
The canonical SMILES for (2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid is C[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCCC1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of (2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid?
The InChIKey is YQHGNOUIANWIQG-ZQKMGLDVSA-N. The full InChI is InChI=1S/C22H40N2O10/c1-12(21(31)32)10-15(26)13(2)24-20(30)14(23)8-6-4-3-5-7-9-22(33)19(29)18(28)17(27)16(11-25)34-22/h12-14,16-19,25,27-29,33H,3-11,23H2,1-2H3,(H,24,30)(H,31,32)/t12-,13+,14+,16-,17+,18+,19-,22?/m1/s1.
What are the key properties of (2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid?
(2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid has a molecular weight of 492.57 g/mol, XLogP of -1.61, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(2S)-2-amino-9-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid is sourced from PubChem (CID 157424377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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