methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate

C25H34N2O5 — CID 45488976

About methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 45488976) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 45488976
• Molecular Formula: C25H34N2O5
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.25
• IUPAC Name: methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: C=C(C)[C@@H]1CC=C(CN2C[C@H](NC(=O)c3ccc(OC)cc3OC)C[C@H]2C(=O)OC)CC1
• InChI: InChI=1S/C25H34N2O5/c1-16(2)18-8-6-17(7-9-18)14-27-15-19(12-22(27)25(29)32-5)26-24(28)21-11-10-20(30-3)13-23(21)31-4/h6,10-11,13,18-19,22H,1,7-9,12,14-15H2,2-5H3,(H,26,28)/t18-,19-,22+/m1/s1
• InChIKey: FGEARNDALBAVBK-KNKQGSTJSA-N
• XLogP: 3.35
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate (CID 45488976) is methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate is C=C(C)[C@@H]1CC=C(CN2C[C@H](NC(=O)c3ccc(OC)cc3OC)C[C@H]2C(=O)OC)CC1.

What is the InChIKey of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is FGEARNDALBAVBK-KNKQGSTJSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-16(2)18-8-6-17(7-9-18)14-27-15-19(12-22(27)25(29)32-5)26-24(28)21-11-10-20(30-3)13-23(21)31-4/h6,10-11,13,18-19,22H,1,7-9,12,14-15H2,2-5H3,(H,26,28)/t18-,19-,22+/m1/s1.

What are the key properties of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate?

methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 45488976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).