methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate

C27H30N4O7 — CID 58685651

About methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate

methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate (PubChem CID 58685651) has the molecular formula C27H30N4O7 and a molecular weight of 522.56 g/mol. Its IUPAC name is methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate
• PubChem CID: 58685651
• Molecular Formula: C27H30N4O7
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.21
• IUPAC Name: methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate
• SMILES: COC(=O)c1ccc(C(CC(=O)N[C@@H](C(=O)[C@@H]2C(=O)NC(=O)[C@H]2C)C(C)C)NC(=O)c2ccccn2)cc1
• InChI: InChI=1S/C27H30N4O7/c1-14(2)22(23(33)21-15(3)24(34)31-26(21)36)30-20(32)13-19(29-25(35)18-7-5-6-12-28-18)16-8-10-17(11-9-16)27(37)38-4/h5-12,14-15,19,21-22H,13H2,1-4H3,(H,29,35)(H,30,32)(H,31,34,36)/t15-,19?,21+,22+/m0/s1
• InChIKey: KVYMHXRLALSCGS-UKZVEXPTSA-N
• XLogP: 1.35
• TPSA: 160.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate?

The IUPAC name of methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate (CID 58685651) is methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate.

What is the SMILES notation for methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate?

The canonical SMILES for methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate is COC(=O)c1ccc(C(CC(=O)N[C@@H](C(=O)[C@@H]2C(=O)NC(=O)[C@H]2C)C(C)C)NC(=O)c2ccccn2)cc1.

What is the InChIKey of methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate?

The InChIKey is KVYMHXRLALSCGS-UKZVEXPTSA-N. The full InChI is InChI=1S/C27H30N4O7/c1-14(2)22(23(33)21-15(3)24(34)31-26(21)36)30-20(32)13-19(29-25(35)18-7-5-6-12-28-18)16-8-10-17(11-9-16)27(37)38-4/h5-12,14-15,19,21-22H,13H2,1-4H3,(H,29,35)(H,30,32)(H,31,34,36)/t15-,19?,21+,22+/m0/s1.

What are the key properties of methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate?

methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate has a molecular weight of 522.56 g/mol, XLogP of 1.35, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-(pyridine-2-carbonylamino)propyl]benzoate is sourced from PubChem (CID 58685651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).