1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea

C48H80N8O4 — CID 3024817

IUPAC1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(C)cc(NC(=O)NCCCCCCNC(=O)Nc2cc(C)cc(NC(=O)NC3CCCCC3)c2)c1
InChIInChI=1S/C48H80N8O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29-49-45(57)53-41-32-38(2)33-42(36-41)54-46(58)50-30-25-19-20-26-31-51-47(59)55-43-34-39(3)35-44(37-43)56-48(60)52-40-27-22-21-23-28-40/h32-37,40H,4-31H2,1-3H3,(H2,49,53,57)(H2,50,54,58)(H2,51,55,59)(H2,52,56,60)
InChIKeyJUOLVQCDOPNYAH-UHFFFAOYSA-N
MW833.22 g/mol
LogP12.64
Rot. Bonds29

About 1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea

1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea (PubChem CID 3024817) has the molecular formula C48H80N8O4 and a molecular weight of 833.22 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea
PubChem CID3024817
Molecular FormulaC48H80N8O4
Molecular Weight833.22 g/mol
Exact Mass832.63
IUPAC Name1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(C)cc(NC(=O)NCCCCCCNC(=O)Nc2cc(C)cc(NC(=O)NC3CCCCC3)c2)c1
InChIInChI=1S/C48H80N8O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29-49-45(57)53-41-32-38(2)33-42(36-41)54-46(58)50-30-25-19-20-26-31-51-47(59)55-43-34-39(3)35-44(37-43)56-48(60)52-40-27-22-21-23-28-40/h32-37,40H,4-31H2,1-3H3,(H2,49,53,57)(H2,50,54,58)(H2,51,55,59)(H2,52,56,60)
InChIKeyJUOLVQCDOPNYAH-UHFFFAOYSA-N
XLogP12.64
TPSA164.52 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.22
LogP ≤ 512.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea with MolForge

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Related Compounds

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1-(3-butoxypropyl)-3-(3,5-dimethylphenyl)urea
CID 127566183
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CID 58559835
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CID 17180771
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1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
CID 91230133
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CID 47033628
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CID 103582018

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea?
The IUPAC name of 1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea (CID 3024817) is 1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea is CCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(C)cc(NC(=O)NCCCCCCNC(=O)Nc2cc(C)cc(NC(=O)NC3CCCCC3)c2)c1.
What is the InChIKey of 1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea?
The InChIKey is JUOLVQCDOPNYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80N8O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29-49-45(57)53-41-32-38(2)33-42(36-41)54-46(58)50-30-25-19-20-26-31-51-47(59)55-43-34-39(3)35-44(37-43)56-48(60)52-40-27-22-21-23-28-40/h32-37,40H,4-31H2,1-3H3,(H2,49,53,57)(H2,50,54,58)(H2,51,55,59)(H2,52,56,60).
What are the key properties of 1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea?
1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea has a molecular weight of 833.22 g/mol, XLogP of 12.64, 29 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-methyl-5-[6-[[3-methyl-5-(octadecylcarbamoylamino)phenyl]carbamoylamino]hexylcarbamoylamino]phenyl]urea is sourced from PubChem (CID 3024817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).