3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide

C27H46N4O2S — CID 144522306

IUPAC3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide
SMILESC=C(SNC1(C(=O)NC(CC)C2CC(C)CC(C)(C(N)=O)C2)CCCCC1)/C(N)=C\C=C/CC
InChIInChI=1S/C27H46N4O2S/c1-6-8-10-13-22(28)20(4)34-31-27(14-11-9-12-15-27)25(33)30-23(7-2)21-16-19(3)17-26(5,18-21)24(29)32/h8,10,13,19,21,23,31H,4,6-7,9,11-12,14-18,28H2,1-3,5H3,(H2,29,32)(H,30,33)/b10-8-,22-13+
InChIKeyYRUHCURFAPCEIY-GHIVRHAZSA-N
MW490.76 g/mol
LogP5.07
Rot. Bonds11

About 3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide

3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide (PubChem CID 144522306) has the molecular formula C27H46N4O2S and a molecular weight of 490.76 g/mol. Its IUPAC name is 3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide
PubChem CID144522306
Molecular FormulaC27H46N4O2S
Molecular Weight490.76 g/mol
Exact Mass490.33
IUPAC Name3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide
SMILESC=C(SNC1(C(=O)NC(CC)C2CC(C)CC(C)(C(N)=O)C2)CCCCC1)/C(N)=C\C=C/CC
InChIInChI=1S/C27H46N4O2S/c1-6-8-10-13-22(28)20(4)34-31-27(14-11-9-12-15-27)25(33)30-23(7-2)21-16-19(3)17-26(5,18-21)24(29)32/h8,10,13,19,21,23,31H,4,6-7,9,11-12,14-18,28H2,1-3,5H3,(H2,29,32)(H,30,33)/b10-8-,22-13+
InChIKeyYRUHCURFAPCEIY-GHIVRHAZSA-N
XLogP5.07
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.76
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide?
The IUPAC name of 3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide (CID 144522306) is 3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for 3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide is C=C(SNC1(C(=O)NC(CC)C2CC(C)CC(C)(C(N)=O)C2)CCCCC1)/C(N)=C\C=C/CC.
What is the InChIKey of 3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide?
The InChIKey is YRUHCURFAPCEIY-GHIVRHAZSA-N. The full InChI is InChI=1S/C27H46N4O2S/c1-6-8-10-13-22(28)20(4)34-31-27(14-11-9-12-15-27)25(33)30-23(7-2)21-16-19(3)17-26(5,18-21)24(29)32/h8,10,13,19,21,23,31H,4,6-7,9,11-12,14-18,28H2,1-3,5H3,(H2,29,32)(H,30,33)/b10-8-,22-13+.
What are the key properties of 3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide?
3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide has a molecular weight of 490.76 g/mol, XLogP of 5.07, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-[[(3E,5Z)-3-aminoocta-1,3,5-trien-2-yl]sulfanylamino]cyclohexanecarbonyl]amino]propyl]-1,5-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 144522306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).