tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid

C33H44N4O8 — CID 44535151

About tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid

tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid (PubChem CID 44535151) has the molecular formula C33H44N4O8 and a molecular weight of 624.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid
• PubChem CID: 44535151
• Molecular Formula: C33H44N4O8
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.32
• IUPAC Name: tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid
• SMILES: COc1ccc2nccc([C@@H](O)CN3CCC(NC[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)CC3)c2c1.O=C(O)C(=O)O
• InChI: InChI=1S/C31H42N4O4.C2H2O4/c1-31(2,3)39-30(37)34-24(18-22-8-6-5-7-9-22)20-33-23-13-16-35(17-14-23)21-29(36)26-12-15-32-28-11-10-25(38-4)19-27(26)28;3-1(4)2(5)6/h5-12,15,19,23-24,29,33,36H,13-14,16-18,20-21H2,1-4H3,(H,34,37);(H,3,4)(H,5,6)/t24-,29-;/m0./s1
• InChIKey: ADAAORPDXASYDW-KNGWRVQOSA-N
• XLogP: 3.62
• TPSA: 170.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid?

The IUPAC name of tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid (CID 44535151) is tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid?

The canonical SMILES for tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NC[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)CC3)c2c1.O=C(O)C(=O)O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid?

The InChIKey is ADAAORPDXASYDW-KNGWRVQOSA-N. The full InChI is InChI=1S/C31H42N4O4.C2H2O4/c1-31(2,3)39-30(37)34-24(18-22-8-6-5-7-9-22)20-33-23-13-16-35(17-14-23)21-29(36)26-12-15-32-28-11-10-25(38-4)19-27(26)28;3-1(4)2(5)6/h5-12,15,19,23-24,29,33,36H,13-14,16-18,20-21H2,1-4H3,(H,34,37);(H,3,4)(H,5,6)/t24-,29-;/m0./s1.

What are the key properties of tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid?

tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid has a molecular weight of 624.74 g/mol, XLogP of 3.62, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-yl]carbamate;oxalic acid is sourced from PubChem (CID 44535151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).