4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide

C30H32N4O6 — CID 58685685

About 4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide

4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide (PubChem CID 58685685) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is 4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
• PubChem CID: 58685685
• Molecular Formula: C30H32N4O6
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.23
• IUPAC Name: 4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
• SMILES: COc1cc(C(=O)N[C@@H](CC(=O)N[C@@H](C(=O)[C@@H]2C(=O)NC(=O)[C@H]2C)C(C)C)c2ccccc2)nc2ccccc12
• InChI: InChI=1S/C30H32N4O6/c1-16(2)26(27(36)25-17(3)28(37)34-30(25)39)33-24(35)15-21(18-10-6-5-7-11-18)32-29(38)22-14-23(40-4)19-12-8-9-13-20(19)31-22/h5-14,16-17,21,25-26H,15H2,1-4H3,(H,32,38)(H,33,35)(H,34,37,39)/t17-,21-,25+,26+/m0/s1
• InChIKey: KWSRRITYQZWWJA-DDUIFEFLSA-N
• XLogP: 2.72
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide?

The IUPAC name of 4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide (CID 58685685) is 4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide.

What is the SMILES notation for 4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide?

The canonical SMILES for 4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide is COc1cc(C(=O)N[C@@H](CC(=O)N[C@@H](C(=O)[C@@H]2C(=O)NC(=O)[C@H]2C)C(C)C)c2ccccc2)nc2ccccc12.

What is the InChIKey of 4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide?

The InChIKey is KWSRRITYQZWWJA-DDUIFEFLSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-16(2)26(27(36)25-17(3)28(37)34-30(25)39)33-24(35)15-21(18-10-6-5-7-11-18)32-29(38)22-14-23(40-4)19-12-8-9-13-20(19)31-22/h5-14,16-17,21,25-26H,15H2,1-4H3,(H,32,38)(H,33,35)(H,34,37,39)/t17-,21-,25+,26+/m0/s1.

What are the key properties of 4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide?

4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide has a molecular weight of 544.61 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]quinoline-2-carboxamide is sourced from PubChem (CID 58685685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).