hexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate

C25H47N3O6 — CID 91730003

IUPAChexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate
SMILESCCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCCCCC
InChIInChI=1S/C25H47N3O6/c1-9-11-13-15-17-33-24(31)21(5)27(7)22(29)19(3)26(6)23(30)20(4)28(8)25(32)34-18-16-14-12-10-2/h19-21H,9-18H2,1-8H3
InChIKeyMXWYSIJQYICTQA-UHFFFAOYSA-N
MW485.67 g/mol
LogP3.84
Rot. Bonds16

About hexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate

hexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate (PubChem CID 91730003) has the molecular formula C25H47N3O6 and a molecular weight of 485.67 g/mol. Its IUPAC name is hexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namehexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate
PubChem CID91730003
Molecular FormulaC25H47N3O6
Molecular Weight485.67 g/mol
Exact Mass485.35
IUPAC Namehexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate
SMILESCCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCCCCC
InChIInChI=1S/C25H47N3O6/c1-9-11-13-15-17-33-24(31)21(5)27(7)22(29)19(3)26(6)23(30)20(4)28(8)25(32)34-18-16-14-12-10-2/h19-21H,9-18H2,1-8H3
InChIKeyMXWYSIJQYICTQA-UHFFFAOYSA-N
XLogP3.84
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 53.84
H-Bond Donors ≤ 50
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 hexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate?
The IUPAC name of hexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate (CID 91730003) is hexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate.
What is the SMILES notation for hexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate?
The canonical SMILES for hexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate is CCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate?
The InChIKey is MXWYSIJQYICTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N3O6/c1-9-11-13-15-17-33-24(31)21(5)27(7)22(29)19(3)26(6)23(30)20(4)28(8)25(32)34-18-16-14-12-10-2/h19-21H,9-18H2,1-8H3.
What are the key properties of hexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate?
hexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate has a molecular weight of 485.67 g/mol, XLogP of 3.84, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91730003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).