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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3-amino-7-(1-aminoethylideneamino)hept-1-en-2-yl]oxyethoxy]ethyl 2-amino-6-(1-aminoethylideneamino)hexanoate
CID 142040087
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
methyl 2-amino-6-phenylhexanoate
CID 76830671
3-methoxypropyl (2S)-2-amino-4-phenylbutanoate
CID 104983520
4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate
CID 125471458
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
octyl 2-amino-4-phenylbutanoate
CID 3071082
2-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]acetic acid;2-phenylethanamine
CID 89106746
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370832

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).