2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide

C56H75N15O6+2 — CID 162658348

IUPAC2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CN(Cc1c[n+](CCN)nn1C)C(=O)CN(C(=O)CN(C(=O)CNCc1c[n+](CCN)nn1C)[C@H](C)c1ccccc1)[C@H](C)c1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C56H74N15O6/c1-41(45-19-11-7-12-20-45)68(36-51(59)72)55(76)40-71(44(4)48-25-17-10-18-26-48)54(75)37-65(33-50-35-67(30-28-58)62-64(50)6)53(74)38-70(43(3)47-23-15-9-16-24-47)56(77)39-69(42(2)46-21-13-8-14-22-46)52(73)32-60-31-49-34-66(29-27-57)61-63(49)5/h7-26,34-35,41-44,60H,27-33,36-40,57-58H2,1-6H3,(H-,59,72)/q+1/p+1/t41-,42-,43-,44-/m1/s1
InChIKeyIYHCAFAYSGBESI-OWIHLRRYSA-O
MW1054.31 g/mol
LogP1.61
Rot. Bonds28

About 2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide

2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 162658348) has the molecular formula C56H75N15O6+2 and a molecular weight of 1054.31 g/mol. Its IUPAC name is 2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID162658348
Molecular FormulaC56H75N15O6+2
Molecular Weight1054.31 g/mol
Exact Mass1053.60
IUPAC Name2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CN(Cc1c[n+](CCN)nn1C)C(=O)CN(C(=O)CN(C(=O)CNCc1c[n+](CCN)nn1C)[C@H](C)c1ccccc1)[C@H](C)c1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C56H74N15O6/c1-41(45-19-11-7-12-20-45)68(36-51(59)72)55(76)40-71(44(4)48-25-17-10-18-26-48)54(75)37-65(33-50-35-67(30-28-58)62-64(50)6)53(74)38-70(43(3)47-23-15-9-16-24-47)56(77)39-69(42(2)46-21-13-8-14-22-46)52(73)32-60-31-49-34-66(29-27-57)61-63(49)5/h7-26,34-35,41-44,60H,27-33,36-40,57-58H2,1-6H3,(H-,59,72)/q+1/p+1/t41-,42-,43-,44-/m1/s1
InChIKeyIYHCAFAYSGBESI-OWIHLRRYSA-O
XLogP1.61
TPSA252.11 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.31
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide (CID 162658348) is 2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide is C[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CN(Cc1c[n+](CCN)nn1C)C(=O)CN(C(=O)CN(C(=O)CNCc1c[n+](CCN)nn1C)[C@H](C)c1ccccc1)[C@H](C)c1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of 2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is IYHCAFAYSGBESI-OWIHLRRYSA-O. The full InChI is InChI=1S/C56H74N15O6/c1-41(45-19-11-7-12-20-45)68(36-51(59)72)55(76)40-71(44(4)48-25-17-10-18-26-48)54(75)37-65(33-50-35-67(30-28-58)62-64(50)6)53(74)38-70(43(3)47-23-15-9-16-24-47)56(77)39-69(42(2)46-21-13-8-14-22-46)52(73)32-60-31-49-34-66(29-27-57)61-63(49)5/h7-26,34-35,41-44,60H,27-33,36-40,57-58H2,1-6H3,(H-,59,72)/q+1/p+1/t41-,42-,43-,44-/m1/s1.
What are the key properties of 2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide?
2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 1054.31 g/mol, XLogP of 1.61, 28 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methylamino]-N-[2-[[2-[[1-(2-aminoethyl)-3-methyltriazol-1-ium-4-yl]methyl-[2-[[2-[(2-amino-2-oxoethyl)-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 162658348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).