methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate

C30H32N2O7 — CID 53303741

About methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate

methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate (PubChem CID 53303741) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
• PubChem CID: 53303741
• Molecular Formula: C30H32N2O7
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.22
• IUPAC Name: methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
• SMILES: COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)cc2C1=O
• InChI: InChI=1S/C30H32N2O7/c1-17(2)26(30(35)39-6)32-16-20-8-7-19(13-23(20)29(32)34)18-9-11-22(12-10-18)31-28(33)21-14-24(36-3)27(38-5)25(15-21)37-4/h7-15,17,26H,16H2,1-6H3,(H,31,33)/t26-/m0/s1
• InChIKey: GQOSVRLTRCKJHK-SANMLTNESA-N
• XLogP: 4.79
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?

The IUPAC name of methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate (CID 53303741) is methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate.

What is the SMILES notation for methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?

The canonical SMILES for methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate is COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)cc2C1=O.

What is the InChIKey of methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?

The InChIKey is GQOSVRLTRCKJHK-SANMLTNESA-N. The full InChI is InChI=1S/C30H32N2O7/c1-17(2)26(30(35)39-6)32-16-20-8-7-19(13-23(20)29(32)34)18-9-11-22(12-10-18)31-28(33)21-14-24(36-3)27(38-5)25(15-21)37-4/h7-15,17,26H,16H2,1-6H3,(H,31,33)/t26-/m0/s1.

What are the key properties of methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate?

methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate has a molecular weight of 532.59 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 53303741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).