(3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide

C24H26N4O6S — CID 11855067

IUPAC(3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)NO)[C@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIInChI=1S/C24H26N4O6S/c1-15-11-17(20-5-3-4-6-22(20)25-15)14-34-18-7-9-19(10-8-18)35(32,33)27-23-13-28(16(2)29)12-21(23)24(30)26-31/h3-11,21,23,27,31H,12-14H2,1-2H3,(H,26,30)/t21-,23+/m0/s1
InChIKeyVYRWTBBBKYEYEH-JTHBVZDNSA-N
MW498.56 g/mol
LogP1.75
Rot. Bonds7

About (3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide

(3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide (PubChem CID 11855067) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is (3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide
PubChem CID11855067
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name(3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)NO)[C@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIInChI=1S/C24H26N4O6S/c1-15-11-17(20-5-3-4-6-22(20)25-15)14-34-18-7-9-19(10-8-18)35(32,33)27-23-13-28(16(2)29)12-21(23)24(30)26-31/h3-11,21,23,27,31H,12-14H2,1-2H3,(H,26,30)/t21-,23+/m0/s1
InChIKeyVYRWTBBBKYEYEH-JTHBVZDNSA-N
XLogP1.75
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 51.75
H-Bond Donors ≤ 53
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 (3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide (CID 11855067) is (3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide is CC(=O)N1C[C@H](C(=O)NO)[C@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1.
What is the InChIKey of (3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide?
The InChIKey is VYRWTBBBKYEYEH-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-15-11-17(20-5-3-4-6-22(20)25-15)14-34-18-7-9-19(10-8-18)35(32,33)27-23-13-28(16(2)29)12-21(23)24(30)26-31/h3-11,21,23,27,31H,12-14H2,1-2H3,(H,26,30)/t21-,23+/m0/s1.
What are the key properties of (3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide?
(3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 11855067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).