(5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid

C23H43N3O8 — CID 54094882

IUPAC(5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid
SMILESCNCC(=O)OC(CC(=O)[C@H]([C@H](C)CCCC(C)O)N(C)C(=O)[C@H](C)NC)(CC(C)O)C(=O)O
InChIInChI=1S/C23H43N3O8/c1-14(9-8-10-15(2)27)20(26(7)21(31)17(4)25-6)18(29)12-23(22(32)33,11-16(3)28)34-19(30)13-24-5/h14-17,20,24-25,27-28H,8-13H2,1-7H3,(H,32,33)/t14-,15?,16?,17+,20+,23?/m1/s1
InChIKeyMWKOZRWEXURTOI-HNTJEZLASA-N
MW489.61 g/mol
LogP-0.08
Rot. Bonds17

About (5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid

(5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid (PubChem CID 54094882) has the molecular formula C23H43N3O8 and a molecular weight of 489.61 g/mol. Its IUPAC name is (5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid.

Molecular Properties

Compound Name(5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid
PubChem CID54094882
Molecular FormulaC23H43N3O8
Molecular Weight489.61 g/mol
Exact Mass489.31
IUPAC Name(5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid
SMILESCNCC(=O)OC(CC(=O)[C@H]([C@H](C)CCCC(C)O)N(C)C(=O)[C@H](C)NC)(CC(C)O)C(=O)O
InChIInChI=1S/C23H43N3O8/c1-14(9-8-10-15(2)27)20(26(7)21(31)17(4)25-6)18(29)12-23(22(32)33,11-16(3)28)34-19(30)13-24-5/h14-17,20,24-25,27-28H,8-13H2,1-7H3,(H,32,33)/t14-,15?,16?,17+,20+,23?/m1/s1
InChIKeyMWKOZRWEXURTOI-HNTJEZLASA-N
XLogP-0.08
TPSA165.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid?
The IUPAC name of (5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid (CID 54094882) is (5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid.
What is the SMILES notation for (5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid?
The canonical SMILES for (5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid is CNCC(=O)OC(CC(=O)[C@H]([C@H](C)CCCC(C)O)N(C)C(=O)[C@H](C)NC)(CC(C)O)C(=O)O.
What is the InChIKey of (5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid?
The InChIKey is MWKOZRWEXURTOI-HNTJEZLASA-N. The full InChI is InChI=1S/C23H43N3O8/c1-14(9-8-10-15(2)27)20(26(7)21(31)17(4)25-6)18(29)12-23(22(32)33,11-16(3)28)34-19(30)13-24-5/h14-17,20,24-25,27-28H,8-13H2,1-7H3,(H,32,33)/t14-,15?,16?,17+,20+,23?/m1/s1.
What are the key properties of (5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid?
(5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid has a molecular weight of 489.61 g/mol, XLogP of -0.08, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid is sourced from PubChem (CID 54094882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).