2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C34H48N6O5 — CID 10416429

IUPAC2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1CC(N)C(=O)NCCCCc1nc(C)c(CCCNC(=O)C(N)Cc2c(C)cc(O)cc2C)[nH]c1=O
InChIInChI=1S/C34H48N6O5/c1-19-13-24(41)14-20(2)26(19)17-28(35)32(43)37-11-7-6-9-31-34(45)40-30(23(5)39-31)10-8-12-38-33(44)29(36)18-27-21(3)15-25(42)16-22(27)4/h13-16,28-29,41-42H,6-12,17-18,35-36H2,1-5H3,(H,37,43)(H,38,44)(H,40,45)
InChIKeyJZVUQVMVBXOURL-UHFFFAOYSA-N
MW620.80 g/mol
LogP2.35
Rot. Bonds15

About 2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 10416429) has the molecular formula C34H48N6O5 and a molecular weight of 620.80 g/mol. Its IUPAC name is 2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID10416429
Molecular FormulaC34H48N6O5
Molecular Weight620.80 g/mol
Exact Mass620.37
IUPAC Name2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1CC(N)C(=O)NCCCCc1nc(C)c(CCCNC(=O)C(N)Cc2c(C)cc(O)cc2C)[nH]c1=O
InChIInChI=1S/C34H48N6O5/c1-19-13-24(41)14-20(2)26(19)17-28(35)32(43)37-11-7-6-9-31-34(45)40-30(23(5)39-31)10-8-12-38-33(44)29(36)18-27-21(3)15-25(42)16-22(27)4/h13-16,28-29,41-42H,6-12,17-18,35-36H2,1-5H3,(H,37,43)(H,38,44)(H,40,45)
InChIKeyJZVUQVMVBXOURL-UHFFFAOYSA-N
XLogP2.35
TPSA196.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
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-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The IUPAC name of 2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 10416429) is 2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.
What is the SMILES notation for 2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The canonical SMILES for 2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is Cc1cc(O)cc(C)c1CC(N)C(=O)NCCCCc1nc(C)c(CCCNC(=O)C(N)Cc2c(C)cc(O)cc2C)[nH]c1=O.
What is the InChIKey of 2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is JZVUQVMVBXOURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O5/c1-19-13-24(41)14-20(2)26(19)17-28(35)32(43)37-11-7-6-9-31-34(45)40-30(23(5)39-31)10-8-12-38-33(44)29(36)18-27-21(3)15-25(42)16-22(27)4/h13-16,28-29,41-42H,6-12,17-18,35-36H2,1-5H3,(H,37,43)(H,38,44)(H,40,45).
What are the key properties of 2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 620.80 g/mol, XLogP of 2.35, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 10416429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).