methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate

C29H33N3O6 — CID 59978446

About methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate (PubChem CID 59978446) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate
• PubChem CID: 59978446
• Molecular Formula: C29H33N3O6
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.24
• IUPAC Name: methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO)C(C)C
• InChI: InChI=1S/C29H33N3O6/c1-17(2)25(27(34)37-4)31-28(35)29(15-23(29)26(33)32-36)14-19-9-11-21(12-10-19)38-16-20-13-18(3)30-24-8-6-5-7-22(20)24/h5-13,17,23,25,36H,14-16H2,1-4H3,(H,31,35)(H,32,33)/t23-,25+,29+/m1/s1
• InChIKey: PPZBBRQWGGHRFZ-APJNYFBKSA-N
• XLogP: 3.49
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate (CID 59978446) is methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate?

The InChIKey is PPZBBRQWGGHRFZ-APJNYFBKSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-17(2)25(27(34)37-4)31-28(35)29(15-23(29)26(33)32-36)14-19-9-11-21(12-10-19)38-16-20-13-18(3)30-24-8-6-5-7-22(20)24/h5-13,17,23,25,36H,14-16H2,1-4H3,(H,31,35)(H,32,33)/t23-,25+,29+/m1/s1.

What are the key properties of methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate has a molecular weight of 519.60 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropanecarbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 59978446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).