2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride

C38H75Cl2N3O7 — CID 87680062

IUPAC2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride
SMILESCCCCCCCCCCCCCC(=O)OC(C)N(C(=O)[C@@H](N)CCCCN)C(OC(=O)CCCCCCCCCCCCC)C(=O)O.Cl.Cl
InChIInChI=1S/C38H73N3O7.2ClH/c1-4-6-8-10-12-14-16-18-20-22-24-29-34(42)47-32(3)41(36(44)33(40)28-26-27-31-39)37(38(45)46)48-35(43)30-25-23-21-19-17-15-13-11-9-7-5-2;;/h32-33,37H,4-31,39-40H2,1-3H3,(H,45,46);2*1H/t32?,33-,37?;;/m0../s1
InChIKeyRLKNGPJZSZZCKQ-LYNSMRQCSA-N
MW756.94 g/mol
LogP9.36
Rot. Bonds34

About 2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride

2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride (PubChem CID 87680062) has the molecular formula C38H75Cl2N3O7 and a molecular weight of 756.94 g/mol. Its IUPAC name is 2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride
PubChem CID87680062
Molecular FormulaC38H75Cl2N3O7
Molecular Weight756.94 g/mol
Exact Mass755.50
IUPAC Name2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride
SMILESCCCCCCCCCCCCCC(=O)OC(C)N(C(=O)[C@@H](N)CCCCN)C(OC(=O)CCCCCCCCCCCCC)C(=O)O.Cl.Cl
InChIInChI=1S/C38H73N3O7.2ClH/c1-4-6-8-10-12-14-16-18-20-22-24-29-34(42)47-32(3)41(36(44)33(40)28-26-27-31-39)37(38(45)46)48-35(43)30-25-23-21-19-17-15-13-11-9-7-5-2;;/h32-33,37H,4-31,39-40H2,1-3H3,(H,45,46);2*1H/t32?,33-,37?;;/m0../s1
InChIKeyRLKNGPJZSZZCKQ-LYNSMRQCSA-N
XLogP9.36
TPSA162.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.94
LogP ≤ 59.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride 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

decan-2-yl 8-aminooctanoate
CID 15889565
undecan-2-yl 6-aminohexanoate
CID 11324717
heptadecan-9-yl 8-aminooctanoate
CID 129073840
hexadecan-7-yl 6-aminohexanoate
CID 162516295
N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide
CID 139816414
sodium;1,6-diaminohexyl icosanoate;hydride
CID 174649698
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
1-(dimethylamino)ethyl nonanoate
CID 88815154
hexadecan-2-yl (2S)-2,6-diaminohexanoate
CID 56638028
1,3-diaminopropyl icosanoate
CID 87547783
pentan-2-yl 6-aminohexanoate
CID 102982561

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride?
The IUPAC name of 2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride (CID 87680062) is 2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride.
What is the SMILES notation for 2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride?
The canonical SMILES for 2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride is CCCCCCCCCCCCCC(=O)OC(C)N(C(=O)[C@@H](N)CCCCN)C(OC(=O)CCCCCCCCCCCCC)C(=O)O.Cl.Cl.
What is the InChIKey of 2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride?
The InChIKey is RLKNGPJZSZZCKQ-LYNSMRQCSA-N. The full InChI is InChI=1S/C38H73N3O7.2ClH/c1-4-6-8-10-12-14-16-18-20-22-24-29-34(42)47-32(3)41(36(44)33(40)28-26-27-31-39)37(38(45)46)48-35(43)30-25-23-21-19-17-15-13-11-9-7-5-2;;/h32-33,37H,4-31,39-40H2,1-3H3,(H,45,46);2*1H/t32?,33-,37?;;/m0../s1.
What are the key properties of 2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride?
2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride has a molecular weight of 756.94 g/mol, XLogP of 9.36, 34 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride is sourced from PubChem (CID 87680062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).