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

C88H92Br2Cl6N28O20 — CID 159366932

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

bis([2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate) (PubChem CID 159366932) has the molecular formula C88H92Br2Cl6N28O20 and a molecular weight of 2234.41 g/mol. Its IUPAC name is bis([2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate).

Molecular Properties

• Compound Name: bis([2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate)
• PubChem CID: 159366932
• Molecular Formula: C88H92Br2Cl6N28O20
• Molecular Weight: 2234.41 g/mol
• Exact Mass: 2228.35
• IUPAC Name: bis([2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate)
• SMILES: CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Cl)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Cl)c(C(=O)Nc2ccc(C)cc2Cl)n1
• InChI: InChI=1S/2C22H23BrClN7O5.2C22H23Cl2N7O5/c2*1-13-6-7-16(15(24)9-13)27-21(33)18-19(23)29-31(28-18)12-36-22(34)30(3)20-14(5-4-8-26-20)11-35-17(32)10-25-2;2*1-13-6-7-16(15(23)9-13)27-21(33)18-19(24)29-31(28-18)12-36-22(34)30(3)20-14(5-4-8-26-20)11-35-17(32)10-25-2/h4*4-9,25H,10-12H2,1-3H3,(H,27,33)
• InChIKey: LJGBPXIARHZRAA-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 562.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 36
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2234.41
LogP ≤ 5	12.35
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-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate)?

The IUPAC name of bis([2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate) (CID 159366932) is bis([2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate).

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

The canonical SMILES for bis([2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate) is CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Cl)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OCn1nc(Cl)c(C(=O)Nc2ccc(C)cc2Cl)n1.

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

The InChIKey is LJGBPXIARHZRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23BrClN7O5.2C22H23Cl2N7O5/c2*1-13-6-7-16(15(24)9-13)27-21(33)18-19(23)29-31(28-18)12-36-22(34)30(3)20-14(5-4-8-26-20)11-35-17(32)10-25-2;2*1-13-6-7-16(15(23)9-13)27-21(33)18-19(24)29-31(28-18)12-36-22(34)30(3)20-14(5-4-8-26-20)11-35-17(32)10-25-2/h4*4-9,25H,10-12H2,1-3H3,(H,27,33).

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

bis([2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate) has a molecular weight of 2234.41 g/mol, XLogP of 12.35, 36 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for bis([2-[[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate) is sourced from PubChem (CID 159366932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).