(3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid

C25H50N4O5 — CID 163095312

IUPAC(3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid
SMILESC[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@](O)(CN[C@]2(C)CCN[C@H](N)C2)CC(=O)O)CC[C@H]1O
InChIInChI=1S/C25H50N4O5/c1-18-21(31)11-9-19(29-18)8-10-20(30)7-5-3-4-6-12-25(34,16-23(32)33)17-28-24(2)13-14-27-22(26)15-24/h18-22,27-31,34H,3-17,26H2,1-2H3,(H,32,33)/t18-,19+,20+,21+,22-,24+,25+/m0/s1
InChIKeyKPQZSKZBZYXQBH-JPQZOJLPSA-N
MW486.70 g/mol
LogP1.19
Rot. Bonds15

About (3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid

(3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid (PubChem CID 163095312) has the molecular formula C25H50N4O5 and a molecular weight of 486.70 g/mol. Its IUPAC name is (3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid.

Molecular Properties

Compound Name(3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid
PubChem CID163095312
Molecular FormulaC25H50N4O5
Molecular Weight486.70 g/mol
Exact Mass486.38
IUPAC Name(3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid
SMILESC[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@](O)(CN[C@]2(C)CCN[C@H](N)C2)CC(=O)O)CC[C@H]1O
InChIInChI=1S/C25H50N4O5/c1-18-21(31)11-9-19(29-18)8-10-20(30)7-5-3-4-6-12-25(34,16-23(32)33)17-28-24(2)13-14-27-22(26)15-24/h18-22,27-31,34H,3-17,26H2,1-2H3,(H,32,33)/t18-,19+,20+,21+,22-,24+,25+/m0/s1
InChIKeyKPQZSKZBZYXQBH-JPQZOJLPSA-N
XLogP1.19
TPSA160.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 51.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid?
The IUPAC name of (3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid (CID 163095312) is (3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid.
What is the SMILES notation for (3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid?
The canonical SMILES for (3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid is C[C@@H]1N[C@H](CC[C@H](O)CCCCCC[C@](O)(CN[C@]2(C)CCN[C@H](N)C2)CC(=O)O)CC[C@H]1O.
What is the InChIKey of (3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid?
The InChIKey is KPQZSKZBZYXQBH-JPQZOJLPSA-N. The full InChI is InChI=1S/C25H50N4O5/c1-18-21(31)11-9-19(29-18)8-10-20(30)7-5-3-4-6-12-25(34,16-23(32)33)17-28-24(2)13-14-27-22(26)15-24/h18-22,27-31,34H,3-17,26H2,1-2H3,(H,32,33)/t18-,19+,20+,21+,22-,24+,25+/m0/s1.
What are the key properties of (3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid?
(3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid has a molecular weight of 486.70 g/mol, XLogP of 1.19, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid is sourced from PubChem (CID 163095312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).