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

C31H44Cl2N6O5 — CID 90664275

IUPAC2-amino-N-[4-[5-[4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride
SMILESCc1nc(CCCCNC(=O)C(N)Cc2ccc(O)cc2)c(=O)[nH]c1CCCCNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl
InChIInChI=1S/C31H42N6O5.2ClH/c1-20-27(6-2-4-16-34-29(40)25(32)18-21-8-12-23(38)13-9-21)37-31(42)28(36-20)7-3-5-17-35-30(41)26(33)19-22-10-14-24(39)15-11-22;;/h8-15,25-26,38-39H,2-7,16-19,32-33H2,1H3,(H,34,40)(H,35,41)(H,37,42);2*1H
InChIKeyWRJOCFXABUPJHJ-UHFFFAOYSA-N
MW651.64 g/mol
LogP2.35
Rot. Bonds16

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

2-amino-N-[4-[5-[4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride (PubChem CID 90664275) has the molecular formula C31H44Cl2N6O5 and a molecular weight of 651.64 g/mol. Its IUPAC name is 2-amino-N-[4-[5-[4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-[5-[4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride
PubChem CID90664275
Molecular FormulaC31H44Cl2N6O5
Molecular Weight651.64 g/mol
Exact Mass650.28
IUPAC Name2-amino-N-[4-[5-[4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride
SMILESCc1nc(CCCCNC(=O)C(N)Cc2ccc(O)cc2)c(=O)[nH]c1CCCCNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl
InChIInChI=1S/C31H42N6O5.2ClH/c1-20-27(6-2-4-16-34-29(40)25(32)18-21-8-12-23(38)13-9-21)37-31(42)28(36-20)7-3-5-17-35-30(41)26(33)19-22-10-14-24(39)15-11-22;;/h8-15,25-26,38-39H,2-7,16-19,32-33H2,1H3,(H,34,40)(H,35,41)(H,37,42);2*1H
InChIKeyWRJOCFXABUPJHJ-UHFFFAOYSA-N
XLogP2.35
TPSA196.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.64
LogP ≤ 52.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[5-[4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[4-[5-[4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride (CID 90664275) is 2-amino-N-[4-[5-[4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[4-[5-[4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[4-[5-[4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride is Cc1nc(CCCCNC(=O)C(N)Cc2ccc(O)cc2)c(=O)[nH]c1CCCCNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl.
What is the InChIKey of 2-amino-N-[4-[5-[4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride?
The InChIKey is WRJOCFXABUPJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O5.2ClH/c1-20-27(6-2-4-16-34-29(40)25(32)18-21-8-12-23(38)13-9-21)37-31(42)28(36-20)7-3-5-17-35-30(41)26(33)19-22-10-14-24(39)15-11-22;;/h8-15,25-26,38-39H,2-7,16-19,32-33H2,1H3,(H,34,40)(H,35,41)(H,37,42);2*1H.
What are the key properties of 2-amino-N-[4-[5-[4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride?
2-amino-N-[4-[5-[4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride has a molecular weight of 651.64 g/mol, XLogP of 2.35, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[5-[4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride is sourced from PubChem (CID 90664275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).