2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride

C95H150Cl2N24O18 — CID 158396239

About 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride

2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride (PubChem CID 158396239) has the molecular formula C95H150Cl2N24O18 and a molecular weight of 1987.30 g/mol. Its IUPAC name is 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride.

Molecular Properties

• Compound Name: 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride
• PubChem CID: 158396239
• Molecular Formula: C95H150Cl2N24O18
• Molecular Weight: 1987.30 g/mol
• Exact Mass: 1985.09
• IUPAC Name: 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride
• SMILES: CCCNCCN.CCCc1cn(CCOCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)NCCNCC[NH3+])NC(=O)[C@@H](CC(=O)NCCNCC[NH3+])NC(C)=O)nn1.CCCc1cn(CCOCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)[C@@H](CC(=O)OCc2ccccc2)NC(C)=O)nn1.[Cl-].[Cl-]
• InChI: InChI=1S/C48H62N8O10.C42H72N14O8.C5H14N2.2ClH/c1-5-15-38-30-56(55-54-38)23-25-64-24-22-49-45(60)40(27-35-16-9-6-10-17-35)52-46(61)39(26-33(2)3)51-48(63)42(29-44(59)66-32-37-20-13-8-14-21-37)53-47(62)41(50-34(4)57)28-43(58)65-31-36-18-11-7-12-19-36;1-5-9-32-28-56(55-54-32)21-23-64-22-20-49-39(60)34(25-31-10-7-6-8-11-31)52-40(61)33(24-29(2)3)51-42(63)36(27-38(59)48-19-17-46-15-13-44)53-41(62)35(50-30(4)57)26-37(58)47-18-16-45-14-12-43;1-2-4-7-5-3-6;;/h6-14,16-21,30,33,39-42H,5,15,22-29,31-32H2,1-4H3,(H,49,60)(H,50,57)(H,51,63)(H,52,61)(H,53,62);6-8,10-11,28-29,33-36,45-46H,5,9,12-27,43-44H2,1-4H3,(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,51,63)(H,52,61)(H,53,62);7H,2-6H2,1H3;2*1H/t39-,40+,41-,42+;33-,34+,35-,36+;;;/m11.../s1
• InChIKey: PJHWMROMTJSLPW-COEIBYMRSA-N
• XLogP: -7.88
• TPSA: 599.07 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 66
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.30
LogP ≤ 5	-7.88
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride?

The IUPAC name of 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride (CID 158396239) is 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride.

What is the SMILES notation for 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride?

The canonical SMILES for 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride is CCCNCCN.CCCc1cn(CCOCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)NCCNCC[NH3+])NC(=O)[C@@H](CC(=O)NCCNCC[NH3+])NC(C)=O)nn1.CCCc1cn(CCOCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)[C@@H](CC(=O)OCc2ccccc2)NC(C)=O)nn1.[Cl-].[Cl-].

What is the InChIKey of 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride?

The InChIKey is PJHWMROMTJSLPW-COEIBYMRSA-N. The full InChI is InChI=1S/C48H62N8O10.C42H72N14O8.C5H14N2.2ClH/c1-5-15-38-30-56(55-54-38)23-25-64-24-22-49-45(60)40(27-35-16-9-6-10-17-35)52-46(61)39(26-33(2)3)51-48(63)42(29-44(59)66-32-37-20-13-8-14-21-37)53-47(62)41(50-34(4)57)28-43(58)65-31-36-18-11-7-12-19-36;1-5-9-32-28-56(55-54-32)21-23-64-22-20-49-39(60)34(25-31-10-7-6-8-11-31)52-40(61)33(24-29(2)3)51-42(63)36(27-38(59)48-19-17-46-15-13-44)53-41(62)35(50-30(4)57)26-37(58)47-18-16-45-14-12-43;1-2-4-7-5-3-6;;/h6-14,16-21,30,33,39-42H,5,15,22-29,31-32H2,1-4H3,(H,49,60)(H,50,57)(H,51,63)(H,52,61)(H,53,62);6-8,10-11,28-29,33-36,45-46H,5,9,12-27,43-44H2,1-4H3,(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,51,63)(H,52,61)(H,53,62);7H,2-6H2,1H3;2*1H/t39-,40+,41-,42+;33-,34+,35-,36+;;;/m11.../s1.

What are the key properties of 2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride?

2-[2-[[(3R)-3-acetamido-4-[[(2S)-4-[2-(2-azaniumylethylamino)ethylamino]-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride has a molecular weight of 1987.30 g/mol, XLogP of -7.88, 66 rotatable bonds, 18 hydrogen bond donors, and 28 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)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]ethylazanium;benzyl (3R)-3-acetamido-4-[[(2S)-1-[[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-[2-(4-propyltriazol-1-yl)ethoxy]ethylamino]propan-2-yl]amino]pentan-2-yl]amino]-1,4-dioxo-4-phenylmethoxybutan-2-yl]amino]-4-oxobutanoate;N'-propylethane-1,2-diamine;dichloride is sourced from PubChem (CID 158396239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).