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

C27H36Cl2N6O5 — CID 90664538

IUPAC2-amino-N-[2-[5-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride
SMILESCc1nc(CCNC(=O)C(N)Cc2ccc(O)cc2)c(=O)[nH]c1CCNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl
InChIInChI=1S/C27H34N6O5.2ClH/c1-16-23(10-12-30-25(36)21(28)14-17-2-6-19(34)7-3-17)33-27(38)24(32-16)11-13-31-26(37)22(29)15-18-4-8-20(35)9-5-18;;/h2-9,21-22,34-35H,10-15,28-29H2,1H3,(H,30,36)(H,31,37)(H,33,38);2*1H
InChIKeyFKVQUATZHXEOLZ-UHFFFAOYSA-N
MW595.53 g/mol
LogP0.79
Rot. Bonds12

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

2-amino-N-[2-[5-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride (PubChem CID 90664538) has the molecular formula C27H36Cl2N6O5 and a molecular weight of 595.53 g/mol. Its IUPAC name is 2-amino-N-[2-[5-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-[5-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride
PubChem CID90664538
Molecular FormulaC27H36Cl2N6O5
Molecular Weight595.53 g/mol
Exact Mass594.21
IUPAC Name2-amino-N-[2-[5-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride
SMILESCc1nc(CCNC(=O)C(N)Cc2ccc(O)cc2)c(=O)[nH]c1CCNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl
InChIInChI=1S/C27H34N6O5.2ClH/c1-16-23(10-12-30-25(36)21(28)14-17-2-6-19(34)7-3-17)33-27(38)24(32-16)11-13-31-26(37)22(29)15-18-4-8-20(35)9-5-18;;/h2-9,21-22,34-35H,10-15,28-29H2,1H3,(H,30,36)(H,31,37)(H,33,38);2*1H
InChIKeyFKVQUATZHXEOLZ-UHFFFAOYSA-N
XLogP0.79
TPSA196.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.53
LogP ≤ 50.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[5-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride?
The IUPAC name of 2-amino-N-[2-[5-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride (CID 90664538) is 2-amino-N-[2-[5-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[2-[5-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[2-[5-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride is Cc1nc(CCNC(=O)C(N)Cc2ccc(O)cc2)c(=O)[nH]c1CCNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl.
What is the InChIKey of 2-amino-N-[2-[5-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride?
The InChIKey is FKVQUATZHXEOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5.2ClH/c1-16-23(10-12-30-25(36)21(28)14-17-2-6-19(34)7-3-17)33-27(38)24(32-16)11-13-31-26(37)22(29)15-18-4-8-20(35)9-5-18;;/h2-9,21-22,34-35H,10-15,28-29H2,1H3,(H,30,36)(H,31,37)(H,33,38);2*1H.
What are the key properties of 2-amino-N-[2-[5-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride?
2-amino-N-[2-[5-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride has a molecular weight of 595.53 g/mol, XLogP of 0.79, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[5-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]ethyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride is sourced from PubChem (CID 90664538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).