(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]butanoic acid

C39H35N3O15 — CID 126386572

About (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]butanoic acid

(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]butanoic acid (PubChem CID 126386572) has the molecular formula C39H35N3O15 and a molecular weight of 785.72 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]butanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]butanoic acid
• PubChem CID: 126386572
• Molecular Formula: C39H35N3O15
• Molecular Weight: 785.72 g/mol
• Exact Mass: 785.21
• IUPAC Name: (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]butanoic acid
• SMILES: COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)ccc1OC(C)=O
• InChI: InChI=1S/C39H35N3O15/c1-21(43)54-28-16-12-25(19-30(28)52-3)38(50)56-33(34(37(48)49)57-39(51)26-13-17-29(55-22(2)44)31(20-26)53-4)36(47)42-41-35(46)24-10-14-27(15-11-24)40-32(45)18-23-8-6-5-7-9-23/h5-17,19-20,33-34H,18H2,1-4H3,(H,40,45)(H,41,46)(H,42,47)(H,48,49)/t33-,34-/m0/s1
• InChIKey: JSCVADNCRUKULV-HEVIKAOCSA-N
• XLogP: 3.03
• TPSA: 248.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.72
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]butanoic acid (CID 126386572) is (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]butanoic acid.

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

The canonical SMILES for (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]butanoic acid is COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)ccc1OC(C)=O.

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

The InChIKey is JSCVADNCRUKULV-HEVIKAOCSA-N. The full InChI is InChI=1S/C39H35N3O15/c1-21(43)54-28-16-12-25(19-30(28)52-3)38(50)56-33(34(37(48)49)57-39(51)26-13-17-29(55-22(2)44)31(20-26)53-4)36(47)42-41-35(46)24-10-14-27(15-11-24)40-32(45)18-23-8-6-5-7-9-23/h5-17,19-20,33-34H,18H2,1-4H3,(H,40,45)(H,41,46)(H,42,47)(H,48,49)/t33-,34-/m0/s1.

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

(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]butanoic acid has a molecular weight of 785.72 g/mol, XLogP of 3.03, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]butanoic acid is sourced from PubChem (CID 126386572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).