methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate

C27H32N2O9 — CID 141116158

About methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 141116158) has the molecular formula C27H32N2O9 and a molecular weight of 528.56 g/mol. Its IUPAC name is methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate
• PubChem CID: 141116158
• Molecular Formula: C27H32N2O9
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.21
• IUPAC Name: methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](NC(=O)/C=C/c2ccc(OC)c(OC)c2)CN1C(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C27H32N2O9/c1-33-20-9-7-16(11-21(20)34-2)8-10-24(30)28-18-14-19(27(32)38-6)29(15-18)26(31)17-12-22(35-3)25(37-5)23(13-17)36-4/h7-13,18-19H,14-15H2,1-6H3,(H,28,30)/b10-8+/t18-,19-/m0/s1
• InChIKey: SPECHLXDFPBAIJ-FQPQFXKESA-N
• XLogP: 2.32
• TPSA: 121.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate (CID 141116158) is methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)/C=C/c2ccc(OC)c(OC)c2)CN1C(=O)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate?

The InChIKey is SPECHLXDFPBAIJ-FQPQFXKESA-N. The full InChI is InChI=1S/C27H32N2O9/c1-33-20-9-7-16(11-21(20)34-2)8-10-24(30)28-18-14-19(27(32)38-6)29(15-18)26(31)17-12-22(35-3)25(37-5)23(13-17)36-4/h7-13,18-19H,14-15H2,1-6H3,(H,28,30)/b10-8+/t18-,19-/m0/s1.

What are the key properties of methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate?

methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 528.56 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 141116158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).