(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide

C28H33N5O4 — CID 20729869

IUPAC(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide
SMILESCc1cc(COc2ccc(C(=O)N[C@@H]3CN(C4CCNC4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C28H33N5O4/c1-18-14-20(23-4-2-3-5-25(23)30-18)17-37-22-8-6-19(7-9-22)27(34)31-26-16-33(21-10-12-29-15-21)13-11-24(26)28(35)32-36/h2-9,14,21,24,26,29,36H,10-13,15-17H2,1H3,(H,31,34)(H,32,35)/t21?,24-,26+/m0/s1
InChIKeyXFZFKOUHMABBBA-HRFJKEBLSA-N
MW503.60 g/mol
LogP2.41
Rot. Bonds7

About (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide

(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide (PubChem CID 20729869) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide
PubChem CID20729869
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide
SMILESCc1cc(COc2ccc(C(=O)N[C@@H]3CN(C4CCNC4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C28H33N5O4/c1-18-14-20(23-4-2-3-5-25(23)30-18)17-37-22-8-6-19(7-9-22)27(34)31-26-16-33(21-10-12-29-15-21)13-11-24(26)28(35)32-36/h2-9,14,21,24,26,29,36H,10-13,15-17H2,1H3,(H,31,34)(H,32,35)/t21?,24-,26+/m0/s1
InChIKeyXFZFKOUHMABBBA-HRFJKEBLSA-N
XLogP2.41
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.41
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 (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide?
The IUPAC name of (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide (CID 20729869) is (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide?
The canonical SMILES for (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C4CCNC4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1.
What is the InChIKey of (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide?
The InChIKey is XFZFKOUHMABBBA-HRFJKEBLSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-18-14-20(23-4-2-3-5-25(23)30-18)17-37-22-8-6-19(7-9-22)27(34)31-26-16-33(21-10-12-29-15-21)13-11-24(26)28(35)32-36/h2-9,14,21,24,26,29,36H,10-13,15-17H2,1H3,(H,31,34)(H,32,35)/t21?,24-,26+/m0/s1.
What are the key properties of (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide?
(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-pyrrolidin-3-ylpiperidine-4-carboxamide is sourced from PubChem (CID 20729869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).