(2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid

C36H30F6N10O11 — CID 164735992

About (2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid

(2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid (PubChem CID 164735992) has the molecular formula C36H30F6N10O11 and a molecular weight of 892.68 g/mol. Its IUPAC name is (2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid
• PubChem CID: 164735992
• Molecular Formula: C36H30F6N10O11
• Molecular Weight: 892.68 g/mol
• Exact Mass: 892.20
• IUPAC Name: (2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid
• SMILES: [H]/N=N/C(=C\Nc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(C(F)(F)F)c1)c1cc(C(=O)NCC)cc(-c2cn(-c3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(C(F)(F)F)c3)nn2)n1
• InChI: InChI=1S/C36H30F6N10O11/c1-2-44-30(57)15-7-22(26(49-43)13-45-16-3-5-18(20(9-16)35(37,38)39)31(58)47-24(33(60)61)11-28(53)54)46-23(8-15)27-14-52(51-50-27)17-4-6-19(21(10-17)36(40,41)42)32(59)48-25(34(62)63)12-29(55)56/h3-10,13-14,24-25,43,45H,2,11-12H2,1H3,(H,44,57)(H,47,58)(H,48,59)(H,53,54)(H,55,56)(H,60,61)(H,62,63)/b26-13-,49-43+/t24-,25-/m0/s1
• InChIKey: IAVBTKVTCOFKBY-IXIUDGKDSA-N
• XLogP: 3.87
• TPSA: 328.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.68
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid (CID 164735992) is (2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid is [H]/N=N/C(=C\Nc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(C(F)(F)F)c1)c1cc(C(=O)NCC)cc(-c2cn(-c3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(C(F)(F)F)c3)nn2)n1.

What is the InChIKey of (2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid?

The InChIKey is IAVBTKVTCOFKBY-IXIUDGKDSA-N. The full InChI is InChI=1S/C36H30F6N10O11/c1-2-44-30(57)15-7-22(26(49-43)13-45-16-3-5-18(20(9-16)35(37,38)39)31(58)47-24(33(60)61)11-28(53)54)46-23(8-15)27-14-52(51-50-27)17-4-6-19(21(10-17)36(40,41)42)32(59)48-25(34(62)63)12-29(55)56/h3-10,13-14,24-25,43,45H,2,11-12H2,1H3,(H,44,57)(H,47,58)(H,48,59)(H,53,54)(H,55,56)(H,60,61)(H,62,63)/b26-13-,49-43+/t24-,25-/m0/s1.

What are the key properties of (2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid?

(2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid has a molecular weight of 892.68 g/mol, XLogP of 3.87, 18 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid is sourced from PubChem (CID 164735992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).