2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride

C84H133Cl2N25O18 — CID 159761442

About 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride

2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride (PubChem CID 159761442) has the molecular formula C84H133Cl2N25O18 and a molecular weight of 1852.05 g/mol. Its IUPAC name is 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride.

Molecular Properties

• Compound Name: 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride
• PubChem CID: 159761442
• Molecular Formula: C84H133Cl2N25O18
• Molecular Weight: 1852.05 g/mol
• Exact Mass: 1849.96
• IUPAC Name: 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride
• SMILES: CC(=O)N[C@H](CC(=O)NCCNCC[NH3+])C(=O)N[C@@H](CC(=O)NCCNCC[NH3+])C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCN=[N+]=[N-].CC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCN=[N+]=[N-].NCCNCCN.[Cl-].[Cl-]
• InChI: InChI=1S/C43H54N8O10.C37H64N14O8.C4H13N3.2ClH/c1-29(2)23-34(41(56)49-35(24-31-13-7-4-8-14-31)40(55)45-19-21-59-22-20-46-51-44)48-43(58)37(26-39(54)61-28-33-17-11-6-12-18-33)50-42(57)36(47-30(3)52)25-38(53)60-27-32-15-9-5-10-16-32;1-25(2)21-28(35(56)49-29(22-27-7-5-4-6-8-27)34(55)45-17-19-59-20-18-46-51-40)48-37(58)31(24-33(54)44-16-14-42-12-10-39)50-36(57)30(47-26(3)52)23-32(53)43-15-13-41-11-9-38;5-1-3-7-4-2-6;;/h4-18,29,34-37H,19-28H2,1-3H3,(H,45,55)(H,47,52)(H,48,58)(H,49,56)(H,50,57);4-8,25,28-31,41-42H,9-24,38-39H2,1-3H3,(H,43,53)(H,44,54)(H,45,55)(H,47,52)(H,48,58)(H,49,56)(H,50,57);7H,1-6H2;2*1H/t34-,35+,36-,37+;28-,29+,30-,31+;;;/m11.../s1
• InChIKey: IBVLSFLATFHBRO-QVQHAAESSA-N
• XLogP: -9.20
• TPSA: 661.19 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 25
• Rotatable Bonds: 62
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1852.05
LogP ≤ 5	-9.20
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride?

The IUPAC name of 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride (CID 159761442) is 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride.

What is the SMILES notation for 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride?

The canonical SMILES for 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride is CC(=O)N[C@H](CC(=O)NCCNCC[NH3+])C(=O)N[C@@H](CC(=O)NCCNCC[NH3+])C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCN=[N+]=[N-].CC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCN=[N+]=[N-].NCCNCCN.[Cl-].[Cl-].

What is the InChIKey of 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride?

The InChIKey is IBVLSFLATFHBRO-QVQHAAESSA-N. The full InChI is InChI=1S/C43H54N8O10.C37H64N14O8.C4H13N3.2ClH/c1-29(2)23-34(41(56)49-35(24-31-13-7-4-8-14-31)40(55)45-19-21-59-22-20-46-51-44)48-43(58)37(26-39(54)61-28-33-17-11-6-12-18-33)50-42(57)36(47-30(3)52)25-38(53)60-27-32-15-9-5-10-16-32;1-25(2)21-28(35(56)49-29(22-27-7-5-4-6-8-27)34(55)45-17-19-59-20-18-46-51-40)48-37(58)31(24-33(54)44-16-14-42-12-10-39)50-36(57)30(47-26(3)52)23-32(53)43-15-13-41-11-9-38;5-1-3-7-4-2-6;;/h4-18,29,34-37H,19-28H2,1-3H3,(H,45,55)(H,47,52)(H,48,58)(H,49,56)(H,50,57);4-8,25,28-31,41-42H,9-24,38-39H2,1-3H3,(H,43,53)(H,44,54)(H,45,55)(H,47,52)(H,48,58)(H,49,56)(H,50,57);7H,1-6H2;2*1H/t34-,35+,36-,37+;28-,29+,30-,31+;;;/m11.../s1.

What are the key properties of 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride?

2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride has a molecular weight of 1852.05 g/mol, XLogP of -9.20, 62 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;N'-(2-aminoethyl)ethane-1,2-diamine;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[2-(2-azidoethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;dichloride is sourced from PubChem (CID 159761442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).