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

C23H45N3O5 — CID 171370091

IUPAC3-tert-butyl-1-cyclohexyl-1-[6-[(3R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
SMILESCC(C)(C)NC(=O)N(CCCCCCN1C[C@H](O)C(O)[C@H](O)C1CO)C1CCCCC1
InChIInChI=1S/C23H45N3O5/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/h17-21,27-30H,4-16H2,1-3H3,(H,24,31)/t18?,19-,20+,21?/m0/s1
InChIKeyGFBNIASMQRMEDU-RKDVLTNBSA-N
MW443.63 g/mol
LogP1.45
Rot. Bonds9

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

3-tert-butyl-1-cyclohexyl-1-[6-[(3R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea (PubChem CID 171370091) has the molecular formula C23H45N3O5 and a molecular weight of 443.63 g/mol. Its IUPAC name is 3-tert-butyl-1-cyclohexyl-1-[6-[(3R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-cyclohexyl-1-[6-[(3R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
PubChem CID171370091
Molecular FormulaC23H45N3O5
Molecular Weight443.63 g/mol
Exact Mass443.34
IUPAC Name3-tert-butyl-1-cyclohexyl-1-[6-[(3R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea
SMILESCC(C)(C)NC(=O)N(CCCCCCN1C[C@H](O)C(O)[C@H](O)C1CO)C1CCCCC1
InChIInChI=1S/C23H45N3O5/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/h17-21,27-30H,4-16H2,1-3H3,(H,24,31)/t18?,19-,20+,21?/m0/s1
InChIKeyGFBNIASMQRMEDU-RKDVLTNBSA-N
XLogP1.45
TPSA116.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 51.45
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-[(3R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
The IUPAC name of 3-tert-butyl-1-cyclohexyl-1-[6-[(3R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea (CID 171370091) is 3-tert-butyl-1-cyclohexyl-1-[6-[(3R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea.
What is the SMILES notation for 3-tert-butyl-1-cyclohexyl-1-[6-[(3R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
The canonical SMILES for 3-tert-butyl-1-cyclohexyl-1-[6-[(3R,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)C1CO)C1CCCCC1.
What is the InChIKey of 3-tert-butyl-1-cyclohexyl-1-[6-[(3R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
The InChIKey is GFBNIASMQRMEDU-RKDVLTNBSA-N. The full InChI is InChI=1S/C23H45N3O5/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/h17-21,27-30H,4-16H2,1-3H3,(H,24,31)/t18?,19-,20+,21?/m0/s1.
What are the key properties of 3-tert-butyl-1-cyclohexyl-1-[6-[(3R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea?
3-tert-butyl-1-cyclohexyl-1-[6-[(3R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea has a molecular weight of 443.63 g/mol, XLogP of 1.45, 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-[(3R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]urea is sourced from PubChem (CID 171370091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).