(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride

C29H51Cl2N5O6 — CID 70295202

About (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride

(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride (PubChem CID 70295202) has the molecular formula C29H51Cl2N5O6 and a molecular weight of 636.66 g/mol. Its IUPAC name is (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride
• PubChem CID: 70295202
• Molecular Formula: C29H51Cl2N5O6
• Molecular Weight: 636.66 g/mol
• Exact Mass: 635.32
• IUPAC Name: (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride
• SMILES: CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H]1Cc2nc[nH]c2CN1.Cl.Cl
• InChI: InChI=1S/C29H49N5O6.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-14-21(17-26(30)35)40-29(39)22(15-13-16-27(36)37)34-28(38)24-18-23-25(19-31-24)33-20-32-23;;/h20-22,24,31H,2-19H2,1H3,(H2,30,35)(H,32,33)(H,34,38)(H,36,37);2*1H/t21-,22-,24+;;/m0../s1
• InChIKey: YHMLNGFRBZSFDJ-MMCVPXFBSA-N
• XLogP: 4.50
• TPSA: 176.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride?

The IUPAC name of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride (CID 70295202) is (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride.

What is the SMILES notation for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride?

The canonical SMILES for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride is CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H]1Cc2nc[nH]c2CN1.Cl.Cl.

What is the InChIKey of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride?

The InChIKey is YHMLNGFRBZSFDJ-MMCVPXFBSA-N. The full InChI is InChI=1S/C29H49N5O6.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-14-21(17-26(30)35)40-29(39)22(15-13-16-27(36)37)34-28(38)24-18-23-25(19-31-24)33-20-32-23;;/h20-22,24,31H,2-19H2,1H3,(H2,30,35)(H,32,33)(H,34,38)(H,36,37);2*1H/t21-,22-,24+;;/m0../s1.

What are the key properties of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride?

(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride has a molecular weight of 636.66 g/mol, XLogP of 4.50, 22 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(6R)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl]amino]hexanoic acid;dihydrochloride is sourced from PubChem (CID 70295202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).