bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate)

C92H100Br2Cl6N28O20 — CID 158914628

About bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate)

bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate) (PubChem CID 158914628) has the molecular formula C92H100Br2Cl6N28O20 and a molecular weight of 2290.51 g/mol. Its IUPAC name is bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate).

Molecular Properties

• Compound Name: bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate)
• PubChem CID: 158914628
• Molecular Formula: C92H100Br2Cl6N28O20
• Molecular Weight: 2290.51 g/mol
• Exact Mass: 2284.42
• IUPAC Name: bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate)
• SMILES: CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Cl)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Cl)c(C(=O)Nc2ccc(C)cc2Cl)n1
• InChI: InChI=1S/2C23H25BrClN7O5.2C23H25Cl2N7O5/c2*1-13-7-8-17(16(25)10-13)28-22(34)19-20(24)30-32(29-19)14(2)37-23(35)31(4)21-15(6-5-9-27-21)12-36-18(33)11-26-3;2*1-13-7-8-17(16(24)10-13)28-22(34)19-20(25)30-32(29-19)14(2)37-23(35)31(4)21-15(6-5-9-27-21)12-36-18(33)11-26-3/h4*5-10,14,26H,11-12H2,1-4H3,(H,28,34)
• InChIKey: JHBREEYRMPFWHT-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 562.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 36
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2290.51
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate)?

The IUPAC name of bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate) (CID 158914628) is bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate).

What is the SMILES notation for bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate)?

The canonical SMILES for bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate) is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Cl)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Cl)c(C(=O)Nc2ccc(C)cc2Cl)n1.

What is the InChIKey of bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate)?

The InChIKey is JHBREEYRMPFWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25BrClN7O5.2C23H25Cl2N7O5/c2*1-13-7-8-17(16(25)10-13)28-22(34)19-20(24)30-32(29-19)14(2)37-23(35)31(4)21-15(6-5-9-27-21)12-36-18(33)11-26-3;2*1-13-7-8-17(16(24)10-13)28-22(34)19-20(25)30-32(29-19)14(2)37-23(35)31(4)21-15(6-5-9-27-21)12-36-18(33)11-26-3/h4*5-10,14,26H,11-12H2,1-4H3,(H,28,34).

What are the key properties of bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate)?

bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate) has a molecular weight of 2290.51 g/mol, XLogP of 14.60, 36 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate) is sourced from PubChem (CID 158914628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).