3-(tert-butyl)-1-cyclohexyl-1-(6-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)hexyl)urea

C23H43N3O5 — CID 156588643

IUPAC—
SMILESCC(C)(C)NC(=O)N(CCCCCCN1C[C@H](O)[C](O)[C@H](O)[C]1CO)C1CCCCC1
InChIInChI=1S/C23H43N3O5/c1-23(2,3)24-22(31)26(17-11-7-6-8-12-17)14-10-5-4-9-13-25-15-19(28)21(30)20(29)18(25)16-27/h17,19-20,27-30H,4-16H2,1-3H3,(H,24,31)/t19-,20+/m0/s1
InChIKeyKNVPIGXAYUUWJC-VQTJNVASSA-N
MW441.61 g/mol
LogP2.16
Rot. Bonds9

About 3-(tert-butyl)-1-cyclohexyl-1-(6-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)hexyl)urea

3-(tert-butyl)-1-cyclohexyl-1-(6-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)hexyl)urea (PubChem CID 156588643) has the molecular formula C23H43N3O5 and a molecular weight of 441.61 g/mol.

Molecular Properties

Compound Name3-(tert-butyl)-1-cyclohexyl-1-(6-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)hexyl)urea
PubChem CID156588643
Molecular FormulaC23H43N3O5
Molecular Weight441.61 g/mol
Exact Mass441.32
IUPAC Name—
SMILESCC(C)(C)NC(=O)N(CCCCCCN1C[C@H](O)[C](O)[C@H](O)[C]1CO)C1CCCCC1
InChIInChI=1S/C23H43N3O5/c1-23(2,3)24-22(31)26(17-11-7-6-8-12-17)14-10-5-4-9-13-25-15-19(28)21(30)20(29)18(25)16-27/h17,19-20,27-30H,4-16H2,1-3H3,(H,24,31)/t19-,20+/m0/s1
InChIKeyKNVPIGXAYUUWJC-VQTJNVASSA-N
XLogP2.16
TPSA116.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butyl)-1-cyclohexyl-1-(6-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)hexyl)urea?
The IUPAC name of 3-(tert-butyl)-1-cyclohexyl-1-(6-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)hexyl)urea (CID 156588643) is not available.
What is the SMILES notation for 3-(tert-butyl)-1-cyclohexyl-1-(6-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)hexyl)urea?
The canonical SMILES for 3-(tert-butyl)-1-cyclohexyl-1-(6-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)hexyl)urea is CC(C)(C)NC(=O)N(CCCCCCN1C[C@H](O)[C](O)[C@H](O)[C]1CO)C1CCCCC1.
What is the InChIKey of 3-(tert-butyl)-1-cyclohexyl-1-(6-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)hexyl)urea?
The InChIKey is KNVPIGXAYUUWJC-VQTJNVASSA-N. The full InChI is InChI=1S/C23H43N3O5/c1-23(2,3)24-22(31)26(17-11-7-6-8-12-17)14-10-5-4-9-13-25-15-19(28)21(30)20(29)18(25)16-27/h17,19-20,27-30H,4-16H2,1-3H3,(H,24,31)/t19-,20+/m0/s1.
What are the key properties of 3-(tert-butyl)-1-cyclohexyl-1-(6-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)hexyl)urea?
3-(tert-butyl)-1-cyclohexyl-1-(6-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)hexyl)urea has a molecular weight of 441.61 g/mol, XLogP of 2.16, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butyl)-1-cyclohexyl-1-(6-((2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl)hexyl)urea is sourced from PubChem (CID 156588643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).