2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid

C27H32N4O7S — CID 87939421

IUPAC2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid
SMILESCc1cc(COc2ccc(S(=O)(=O)NC3CN(C(=O)O)C(C(C)(C)C)C3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C27H32N4O7S/c1-16-13-17(20-7-5-6-8-21(20)28-16)15-38-18-9-11-19(12-10-18)39(36,37)30-22-14-31(26(33)34)24(27(2,3)4)23(22)25(32)29-35/h5-13,22-24,30,35H,14-15H2,1-4H3,(H,29,32)(H,33,34)
InChIKeyFUOTXVPVIMTDAA-UHFFFAOYSA-N
MW556.64 g/mol
LogP3.30
Rot. Bonds7

About 2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid

2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid (PubChem CID 87939421) has the molecular formula C27H32N4O7S and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid
PubChem CID87939421
Molecular FormulaC27H32N4O7S
Molecular Weight556.64 g/mol
Exact Mass556.20
IUPAC Name2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid
SMILESCc1cc(COc2ccc(S(=O)(=O)NC3CN(C(=O)O)C(C(C)(C)C)C3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C27H32N4O7S/c1-16-13-17(20-7-5-6-8-21(20)28-16)15-38-18-9-11-19(12-10-18)39(36,37)30-22-14-31(26(33)34)24(27(2,3)4)23(22)25(32)29-35/h5-13,22-24,30,35H,14-15H2,1-4H3,(H,29,32)(H,33,34)
InChIKeyFUOTXVPVIMTDAA-UHFFFAOYSA-N
XLogP3.30
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid (CID 87939421) is 2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid is Cc1cc(COc2ccc(S(=O)(=O)NC3CN(C(=O)O)C(C(C)(C)C)C3C(=O)NO)cc2)c2ccccc2n1.
What is the InChIKey of 2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid?
The InChIKey is FUOTXVPVIMTDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O7S/c1-16-13-17(20-7-5-6-8-21(20)28-16)15-38-18-9-11-19(12-10-18)39(36,37)30-22-14-31(26(33)34)24(27(2,3)4)23(22)25(32)29-35/h5-13,22-24,30,35H,14-15H2,1-4H3,(H,29,32)(H,33,34).
What are the key properties of 2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid has a molecular weight of 556.64 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87939421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).