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

C28H32N4O5 — CID 10164205

IUPAC(3S,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
SMILESCc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C28H32N4O5/c1-17-13-19(21-7-5-6-8-23(21)29-17)16-37-20-11-9-18(10-12-20)25(33)30-24-15-32(27(35)28(2,3)4)14-22(24)26(34)31-36/h5-13,22,24,36H,14-16H2,1-4H3,(H,30,33)(H,31,34)/t22-,24+/m0/s1
InChIKeyOYFJDPJIGCMKKI-LADGPHEKSA-N
MW504.59 g/mol
LogP3.23
Rot. Bonds6

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

(3S,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide (PubChem CID 10164205) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is (3S,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
PubChem CID10164205
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name(3S,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
SMILESCc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIInChI=1S/C28H32N4O5/c1-17-13-19(21-7-5-6-8-23(21)29-17)16-37-20-11-9-18(10-12-20)25(33)30-24-15-32(27(35)28(2,3)4)14-22(24)26(34)31-36/h5-13,22,24,36H,14-16H2,1-4H3,(H,30,33)(H,31,34)/t22-,24+/m0/s1
InChIKeyOYFJDPJIGCMKKI-LADGPHEKSA-N
XLogP3.23
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide (CID 10164205) is (3S,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.
What is the InChIKey of (3S,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide?
The InChIKey is OYFJDPJIGCMKKI-LADGPHEKSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-17-13-19(21-7-5-6-8-23(21)29-17)16-37-20-11-9-18(10-12-20)25(33)30-24-15-32(27(35)28(2,3)4)14-22(24)26(34)31-36/h5-13,22,24,36H,14-16H2,1-4H3,(H,30,33)(H,31,34)/t22-,24+/m0/s1.
What are the key properties of (3S,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide?
(3S,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 10164205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).