2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate

C26H44N6O4 — CID 91051044

IUPAC2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate
SMILESC/C(N)=N\CCCCC(N)C(=O)OCCC(CC/N=C(\C)N)CC(N)C(=O)OCCc1ccccc1
InChIInChI=1S/C26H44N6O4/c1-19(27)31-14-7-6-10-23(29)25(33)35-17-13-22(11-15-32-20(2)28)18-24(30)26(34)36-16-12-21-8-4-3-5-9-21/h3-5,8-9,22-24H,6-7,10-18,29-30H2,1-2H3,(H2,27,31)(H2,28,32)
InChIKeyFIHALUOZSGPTTO-UHFFFAOYSA-N
MW504.68 g/mol
LogP1.68
Rot. Bonds18

About 2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate

2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate (PubChem CID 91051044) has the molecular formula C26H44N6O4 and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate.

Molecular Properties

Compound Name2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate
PubChem CID91051044
Molecular FormulaC26H44N6O4
Molecular Weight504.68 g/mol
Exact Mass504.34
IUPAC Name2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate
SMILESC/C(N)=N\CCCCC(N)C(=O)OCCC(CC/N=C(\C)N)CC(N)C(=O)OCCc1ccccc1
InChIInChI=1S/C26H44N6O4/c1-19(27)31-14-7-6-10-23(29)25(33)35-17-13-22(11-15-32-20(2)28)18-24(30)26(34)36-16-12-21-8-4-3-5-9-21/h3-5,8-9,22-24H,6-7,10-18,29-30H2,1-2H3,(H2,27,31)(H2,28,32)
InChIKeyFIHALUOZSGPTTO-UHFFFAOYSA-N
XLogP1.68
TPSA181.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate?
The IUPAC name of 2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate (CID 91051044) is 2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate.
What is the SMILES notation for 2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate?
The canonical SMILES for 2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate is C/C(N)=N\CCCCC(N)C(=O)OCCC(CC/N=C(\C)N)CC(N)C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate?
The InChIKey is FIHALUOZSGPTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6O4/c1-19(27)31-14-7-6-10-23(29)25(33)35-17-13-22(11-15-32-20(2)28)18-24(30)26(34)36-16-12-21-8-4-3-5-9-21/h3-5,8-9,22-24H,6-7,10-18,29-30H2,1-2H3,(H2,27,31)(H2,28,32).
What are the key properties of 2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate?
2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate has a molecular weight of 504.68 g/mol, XLogP of 1.68, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-amino-4-[2-[2-amino-6-(1-aminoethylideneamino)hexanoyl]oxyethyl]-6-(1-aminoethylideneamino)hexanoate is sourced from PubChem (CID 91051044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).