tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate

C28H34N4O7S — CID 11855330

IUPACtert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C28H34N4O7S/c1-18-15-19(22-7-5-6-8-24(22)29-18)17-38-20-9-11-21(12-10-20)40(36,37)31-25-13-14-32(16-23(25)26(33)30-35)27(34)39-28(2,3)4/h5-12,15,23,25,31,35H,13-14,16-17H2,1-4H3,(H,30,33)/t23-,25+/m0/s1
InChIKeyUBRPLFUVFSSORR-UKILVPOCSA-N
MW570.67 g/mol
LogP3.53
Rot. Bonds7

About tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 11855330) has the molecular formula C28H34N4O7S and a molecular weight of 570.67 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID11855330
Molecular FormulaC28H34N4O7S
Molecular Weight570.67 g/mol
Exact Mass570.21
IUPAC Nametert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C28H34N4O7S/c1-18-15-19(22-7-5-6-8-24(22)29-18)17-38-20-9-11-21(12-10-20)40(36,37)31-25-13-14-32(16-23(25)26(33)30-35)27(34)39-28(2,3)4/h5-12,15,23,25,31,35H,13-14,16-17H2,1-4H3,(H,30,33)/t23-,25+/m0/s1
InChIKeyUBRPLFUVFSSORR-UKILVPOCSA-N
XLogP3.53
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate (CID 11855330) is tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate is Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.
What is the InChIKey of tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is UBRPLFUVFSSORR-UKILVPOCSA-N. The full InChI is InChI=1S/C28H34N4O7S/c1-18-15-19(22-7-5-6-8-24(22)29-18)17-38-20-9-11-21(12-10-20)40(36,37)31-25-13-14-32(16-23(25)26(33)30-35)27(34)39-28(2,3)4/h5-12,15,23,25,31,35H,13-14,16-17H2,1-4H3,(H,30,33)/t23-,25+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 11855330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).