2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride

C29H40Cl2N6O5 — CID 90664526

About 2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride

2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride (PubChem CID 90664526) has the molecular formula C29H40Cl2N6O5 and a molecular weight of 623.58 g/mol. Its IUPAC name is 2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride
• PubChem CID: 90664526
• Molecular Formula: C29H40Cl2N6O5
• Molecular Weight: 623.58 g/mol
• Exact Mass: 622.24
• IUPAC Name: 2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride
• SMILES: Cc1nc(CCCNC(=O)C(N)Cc2ccc(O)cc2)c(=O)[nH]c1CCCNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl
• InChI: InChI=1S/C29H38N6O5.2ClH/c1-18-25(4-2-14-32-27(38)23(30)16-19-6-10-21(36)11-7-19)35-29(40)26(34-18)5-3-15-33-28(39)24(31)17-20-8-12-22(37)13-9-20;;/h6-13,23-24,36-37H,2-5,14-17,30-31H2,1H3,(H,32,38)(H,33,39)(H,35,40);2*1H
• InChIKey: XZCKKRNUBGJNIE-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 196.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.58
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride?

The IUPAC name of 2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride (CID 90664526) is 2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride.

What is the SMILES notation for 2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride?

The canonical SMILES for 2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride is Cc1nc(CCCNC(=O)C(N)Cc2ccc(O)cc2)c(=O)[nH]c1CCCNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl.

What is the InChIKey of 2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride?

The InChIKey is XZCKKRNUBGJNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5.2ClH/c1-18-25(4-2-14-32-27(38)23(30)16-19-6-10-21(36)11-7-19)35-29(40)26(34-18)5-3-15-33-28(39)24(31)17-20-8-12-22(37)13-9-20;;/h6-13,23-24,36-37H,2-5,14-17,30-31H2,1H3,(H,32,38)(H,33,39)(H,35,40);2*1H.

What are the key properties of 2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride?

2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride has a molecular weight of 623.58 g/mol, XLogP of 1.57, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride is sourced from PubChem (CID 90664526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).