(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid

C21H24N4O6 — CID 87907224

IUPAC(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid
SMILESCc1ncccc1COc1ccc(C(=O)N[C@@H]2CN(C(=O)O)CC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C21H24N4O6/c1-13-15(3-2-9-22-13)12-31-16-6-4-14(5-7-16)19(26)23-18-11-25(21(28)29)10-8-17(18)20(27)24-30/h2-7,9,17-18,30H,8,10-12H2,1H3,(H,23,26)(H,24,27)(H,28,29)/t17-,18+/m0/s1
InChIKeyDZSDNBTZDWTBHN-ZWKOTPCHSA-N
MW428.45 g/mol
LogP1.57
Rot. Bonds6

About (3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid

(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid (PubChem CID 87907224) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is (3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid
PubChem CID87907224
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid
SMILESCc1ncccc1COc1ccc(C(=O)N[C@@H]2CN(C(=O)O)CC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C21H24N4O6/c1-13-15(3-2-9-22-13)12-31-16-6-4-14(5-7-16)19(26)23-18-11-25(21(28)29)10-8-17(18)20(27)24-30/h2-7,9,17-18,30H,8,10-12H2,1H3,(H,23,26)(H,24,27)(H,28,29)/t17-,18+/m0/s1
InChIKeyDZSDNBTZDWTBHN-ZWKOTPCHSA-N
XLogP1.57
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.57
H-Bond Donors ≤ 54
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

(3R,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide
CID 87907354
(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 87907252
1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
CID 22258660
(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(3-phenylprop-2-enyl)piperidine-4-carboxamide
CID 90944491
(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide
CID 87907290
(3S,4S)-1-(2,2-difluoroethyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87907178
(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-prop-2-enylpiperidine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87907620
(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide
CID 20729869
(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
tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate
CID 87907383
(3R,4S)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylic acid
CID 87976885
tert-butyl 2-[(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-1-yl]-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)
CID 20729890

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid (CID 87907224) is (3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid is Cc1ncccc1COc1ccc(C(=O)N[C@@H]2CN(C(=O)O)CC[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid?
The InChIKey is DZSDNBTZDWTBHN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H24N4O6/c1-13-15(3-2-9-22-13)12-31-16-6-4-14(5-7-16)19(26)23-18-11-25(21(28)29)10-8-17(18)20(27)24-30/h2-7,9,17-18,30H,8,10-12H2,1H3,(H,23,26)(H,24,27)(H,28,29)/t17-,18+/m0/s1.
What are the key properties of (3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid?
(3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid has a molecular weight of 428.45 g/mol, XLogP of 1.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(hydroxycarbamoyl)-3-[[4-[(2-methyl-3-pyridinyl)methoxy]benzoyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 87907224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).