2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride

C12H22Cl2N4O5 — CID 174674787

IUPAC2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride
SMILESCl.Cl.NCCCC[C@H](N)C(=O)Nc1cc(O)n(CC(=O)O)c1O
InChIInChI=1S/C12H20N4O5.2ClH/c13-4-2-1-3-7(14)11(20)15-8-5-9(17)16(12(8)21)6-10(18)19;;/h5,7,17,21H,1-4,6,13-14H2,(H,15,20)(H,18,19);2*1H/t7-;;/m0../s1
InChIKeyCPQCLULFOFZHBG-KLXURFKVSA-N
MW373.24 g/mol
LogP0.22
Rot. Bonds8

About 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride

2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride (PubChem CID 174674787) has the molecular formula C12H22Cl2N4O5 and a molecular weight of 373.24 g/mol. Its IUPAC name is 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride
PubChem CID174674787
Molecular FormulaC12H22Cl2N4O5
Molecular Weight373.24 g/mol
Exact Mass372.10
IUPAC Name2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride
SMILESCl.Cl.NCCCC[C@H](N)C(=O)Nc1cc(O)n(CC(=O)O)c1O
InChIInChI=1S/C12H20N4O5.2ClH/c13-4-2-1-3-7(14)11(20)15-8-5-9(17)16(12(8)21)6-10(18)19;;/h5,7,17,21H,1-4,6,13-14H2,(H,15,20)(H,18,19);2*1H/t7-;;/m0../s1
InChIKeyCPQCLULFOFZHBG-KLXURFKVSA-N
XLogP0.22
TPSA163.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.24
LogP ≤ 50.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic 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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride (CID 174674787) is 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride is Cl.Cl.NCCCC[C@H](N)C(=O)Nc1cc(O)n(CC(=O)O)c1O.
What is the InChIKey of 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride?
The InChIKey is CPQCLULFOFZHBG-KLXURFKVSA-N. The full InChI is InChI=1S/C12H20N4O5.2ClH/c13-4-2-1-3-7(14)11(20)15-8-5-9(17)16(12(8)21)6-10(18)19;;/h5,7,17,21H,1-4,6,13-14H2,(H,15,20)(H,18,19);2*1H/t7-;;/m0../s1.
What are the key properties of 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride?
2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride has a molecular weight of 373.24 g/mol, XLogP of 0.22, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-2,6-diaminohexanoyl]amino]-2,5-dihydroxypyrrol-1-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 174674787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).