(4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone

C23H42N2O5 — CID 157039413

IUPAC(4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
SMILESCC(C)(C)C1CCC(C(=O)N2CCC(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@@H]3CO)CC2)CC1
InChIInChI=1S/C23H42N2O5/c1-23(2,3)17-6-4-16(5-7-17)22(30)24-10-8-15(9-11-24)12-25-13-19(27)21(29)20(28)18(25)14-26/h15-21,26-29H,4-14H2,1-3H3/t16?,17?,18-,19-,20+,21+/m0/s1
InChIKeyFRUZVPKVVGUUNQ-WOLFGAOYSA-N
MW426.60 g/mol
LogP0.84
Rot. Bonds4

About (4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone

(4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 157039413) has the molecular formula C23H42N2O5 and a molecular weight of 426.60 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID157039413
Molecular FormulaC23H42N2O5
Molecular Weight426.60 g/mol
Exact Mass426.31
IUPAC Name(4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
SMILESCC(C)(C)C1CCC(C(=O)N2CCC(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@@H]3CO)CC2)CC1
InChIInChI=1S/C23H42N2O5/c1-23(2,3)17-6-4-16(5-7-17)22(30)24-10-8-15(9-11-24)12-25-13-19(27)21(29)20(28)18(25)14-26/h15-21,26-29H,4-14H2,1-3H3/t16?,17?,18-,19-,20+,21+/m0/s1
InChIKeyFRUZVPKVVGUUNQ-WOLFGAOYSA-N
XLogP0.84
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone (CID 157039413) is (4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone is CC(C)(C)C1CCC(C(=O)N2CCC(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@@H]3CO)CC2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is FRUZVPKVVGUUNQ-WOLFGAOYSA-N. The full InChI is InChI=1S/C23H42N2O5/c1-23(2,3)17-6-4-16(5-7-17)22(30)24-10-8-15(9-11-24)12-25-13-19(27)21(29)20(28)18(25)14-26/h15-21,26-29H,4-14H2,1-3H3/t16?,17?,18-,19-,20+,21+/m0/s1.
What are the key properties of (4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone?
(4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 426.60 g/mol, XLogP of 0.84, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl)-[4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 157039413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).