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

C27H32N4O7S — CID 11855069

IUPACtert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
SMILESCc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C27H32N4O7S/c1-17-13-18(21-7-5-6-8-23(21)28-17)16-37-19-9-11-20(12-10-19)39(35,36)30-24-15-31(14-22(24)25(32)29-34)26(33)38-27(2,3)4/h5-13,22,24,30,34H,14-16H2,1-4H3,(H,29,32)/t22-,24+/m0/s1
InChIKeyNJDQLRBZXNPZKN-LADGPHEKSA-N
MW556.64 g/mol
LogP3.14
Rot. Bonds7

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

tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 11855069) has the molecular formula C27H32N4O7S and a molecular weight of 556.64 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID11855069
Molecular FormulaC27H32N4O7S
Molecular Weight556.64 g/mol
Exact Mass556.20
IUPAC Nametert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
SMILESCc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C27H32N4O7S/c1-17-13-18(21-7-5-6-8-23(21)28-17)16-37-19-9-11-20(12-10-19)39(35,36)30-24-15-31(14-22(24)25(32)29-34)26(33)38-27(2,3)4/h5-13,22,24,30,34H,14-16H2,1-4H3,(H,29,32)/t22-,24+/m0/s1
InChIKeyNJDQLRBZXNPZKN-LADGPHEKSA-N
XLogP3.14
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.14
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,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate (CID 11855069) is tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate is Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.
What is the InChIKey of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is NJDQLRBZXNPZKN-LADGPHEKSA-N. The full InChI is InChI=1S/C27H32N4O7S/c1-17-13-18(21-7-5-6-8-23(21)28-17)16-37-19-9-11-20(12-10-19)39(35,36)30-24-15-31(14-22(24)25(32)29-34)26(33)38-27(2,3)4/h5-13,22,24,30,34H,14-16H2,1-4H3,(H,29,32)/t22-,24+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11855069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).