tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)

C36H42F6N4O10 — CID 20729890

About tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)

tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 20729890) has the molecular formula C36H42F6N4O10 and a molecular weight of 804.74 g/mol. Its IUPAC name is tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 20729890
• Molecular Formula: C36H42F6N4O10
• Molecular Weight: 804.74 g/mol
• Exact Mass: 804.28
• IUPAC Name: tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)(C)C(=O)OC(C)(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H40N4O6.2C2HF3O2/c1-20-17-22(24-9-7-8-10-26(24)33-20)19-41-23-13-11-21(12-14-23)28(37)34-27-18-36(16-15-25(27)29(38)35-40)32(5,6)30(39)42-31(2,3)4;2*3-2(4,5)1(6)7/h7-14,17,25,27,40H,15-16,18-19H2,1-6H3,(H,34,37)(H,35,38);2*(H,6,7)/t25-,27+;;/m0../s1
• InChIKey: JGLHPTOMXIIFMK-MDNXBZKESA-N
• XLogP: 5.43
• TPSA: 204.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.74
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid) (CID 20729890) is tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid) is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)(C)C(=O)OC(C)(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JGLHPTOMXIIFMK-MDNXBZKESA-N. The full InChI is InChI=1S/C32H40N4O6.2C2HF3O2/c1-20-17-22(24-9-7-8-10-26(24)33-20)19-41-23-13-11-21(12-14-23)28(37)34-27-18-36(16-15-25(27)29(38)35-40)32(5,6)30(39)42-31(2,3)4;2*3-2(4,5)1(6)7/h7-14,17,25,27,40H,15-16,18-19H2,1-6H3,(H,34,37)(H,35,38);2*(H,6,7)/t25-,27+;;/m0../s1.

What are the key properties of tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)?

tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 804.74 g/mol, XLogP of 5.43, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 20729890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).