(2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

C35H25F6N3O9 — CID 126374921

About (2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

(2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (PubChem CID 126374921) has the molecular formula C35H25F6N3O9 and a molecular weight of 745.59 g/mol. Its IUPAC name is (2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
• PubChem CID: 126374921
• Molecular Formula: C35H25F6N3O9
• Molecular Weight: 745.59 g/mol
• Exact Mass: 745.15
• IUPAC Name: (2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
• SMILES: Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@@H](OC(=O)c3cccc(C(F)(F)F)c3)[C@H](OC(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2)c1
• InChI: InChI=1S/C35H25F6N3O9/c1-18-5-2-6-20(15-18)28(45)42-25-13-11-19(12-14-25)29(46)43-44-30(47)26(52-32(50)21-7-3-9-23(16-21)34(36,37)38)27(31(48)49)53-33(51)22-8-4-10-24(17-22)35(39,40)41/h2-17,26-27H,1H3,(H,42,45)(H,43,46)(H,44,47)(H,48,49)/t26-,27-/m0/s1
• InChIKey: ODFLTXNRFNFLDD-SVBPBHIXSA-N
• XLogP: 5.58
• TPSA: 177.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The IUPAC name of (2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (CID 126374921) is (2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

What is the SMILES notation for (2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The canonical SMILES for (2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@@H](OC(=O)c3cccc(C(F)(F)F)c3)[C@H](OC(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2)c1.

What is the InChIKey of (2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The InChIKey is ODFLTXNRFNFLDD-SVBPBHIXSA-N. The full InChI is InChI=1S/C35H25F6N3O9/c1-18-5-2-6-20(15-18)28(45)42-25-13-11-19(12-14-25)29(46)43-44-30(47)26(52-32(50)21-7-3-9-23(16-21)34(36,37)38)27(31(48)49)53-33(51)22-8-4-10-24(17-22)35(39,40)41/h2-17,26-27H,1H3,(H,42,45)(H,43,46)(H,44,47)(H,48,49)/t26-,27-/m0/s1.

What are the key properties of (2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

(2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid has a molecular weight of 745.59 g/mol, XLogP of 5.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is sourced from PubChem (CID 126374921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).