7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide

C24H28BrN5O5 — CID 166691656

About 7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide

7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide (PubChem CID 166691656) has the molecular formula C24H28BrN5O5 and a molecular weight of 546.42 g/mol. Its IUPAC name is 7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide
• PubChem CID: 166691656
• Molecular Formula: C24H28BrN5O5
• Molecular Weight: 546.42 g/mol
• Exact Mass: 545.13
• IUPAC Name: 7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc2ccc(Br)cc2n1)C(=O)NCC(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C24H28BrN5O5/c1-13(2)21(30-23(34)18-6-4-14-3-5-16(25)10-19(14)29-18)24(35)27-11-20(32)28-17(12-31)9-15-7-8-26-22(15)33/h3-6,10,12-13,15,17,21H,7-9,11H2,1-2H3,(H,26,33)(H,27,35)(H,28,32)(H,30,34)/t15-,17-,21-/m0/s1
• InChIKey: RKZMHTLJWFNSEW-WJPUGNRLSA-N
• XLogP: 1.08
• TPSA: 146.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.42
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide?

The IUPAC name of 7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide (CID 166691656) is 7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide.

What is the SMILES notation for 7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide?

The canonical SMILES for 7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc2ccc(Br)cc2n1)C(=O)NCC(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.

What is the InChIKey of 7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide?

The InChIKey is RKZMHTLJWFNSEW-WJPUGNRLSA-N. The full InChI is InChI=1S/C24H28BrN5O5/c1-13(2)21(30-23(34)18-6-4-14-3-5-16(25)10-19(14)29-18)24(35)27-11-20(32)28-17(12-31)9-15-7-8-26-22(15)33/h3-6,10,12-13,15,17,21H,7-9,11H2,1-2H3,(H,26,33)(H,27,35)(H,28,32)(H,30,34)/t15-,17-,21-/m0/s1.

What are the key properties of 7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide?

7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide has a molecular weight of 546.42 g/mol, XLogP of 1.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 166691656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).