N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

C28H34N4O4 — CID 139969121

IUPACN-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCCCCN1C[C@H](CC(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIInChI=1S/C28H34N4O4/c1-3-4-13-32-16-21(15-27(33)31-35)26(17-32)30-28(34)20-9-11-23(12-10-20)36-18-22-14-19(2)29-25-8-6-5-7-24(22)25/h5-12,14,21,26,35H,3-4,13,15-18H2,1-2H3,(H,30,34)(H,31,33)/t21-,26+/m0/s1
InChIKeyWUMHEMCLWZACPN-HFZDXXHNSA-N
MW490.60 g/mol
LogP3.85
Rot. Bonds10

About N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 139969121) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
PubChem CID139969121
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC NameN-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCCCCN1C[C@H](CC(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIInChI=1S/C28H34N4O4/c1-3-4-13-32-16-21(15-27(33)31-35)26(17-32)30-28(34)20-9-11-23(12-10-20)36-18-22-14-19(2)29-25-8-6-5-7-24(22)25/h5-12,14,21,26,35H,3-4,13,15-18H2,1-2H3,(H,30,34)(H,31,33)/t21-,26+/m0/s1
InChIKeyWUMHEMCLWZACPN-HFZDXXHNSA-N
XLogP3.85
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(3-methylbutyl)pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 139969207
N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 139969168
N-[(3R,4S)-1-(2,2-dimethylpropanoyl)-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 139969105
N-[(3S,4S)-4-[2-(hydroxyamino)-2-oxoethyl]-1-(morpholine-4-carbonyl)piperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 139969103
(3R,4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
CID 87907192
(3R,4R)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
CID 87907236
1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
CID 22258660
tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate
CID 87907383
(3S,4S)-N-hydroxy-1-(2-hydroxyethyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87907467
N-[(1R,2S)-2-(hydroxycarbamoyl)-4-(methylamino)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 59876337
(2S,3R)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-2-carboxamide
CID 20729877
(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide
CID 90944491

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The IUPAC name of N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 139969121) is N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The canonical SMILES for N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is CCCCN1C[C@H](CC(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1.
What is the InChIKey of N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is WUMHEMCLWZACPN-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-3-4-13-32-16-21(15-27(33)31-35)26(17-32)30-28(34)20-9-11-23(12-10-20)36-18-22-14-19(2)29-25-8-6-5-7-24(22)25/h5-12,14,21,26,35H,3-4,13,15-18H2,1-2H3,(H,30,34)(H,31,33)/t21-,26+/m0/s1.
What are the key properties of N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 490.60 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 139969121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).