(4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide

C26H26N4O3 — CID 87965882

IUPAC(4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide
SMILESC#CCN1CC(C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIInChI=1S/C26H26N4O3/c1-3-12-30-15-22(26(32)29-33)24(16-30)28-25(31)19-10-8-18(9-11-19)14-20-13-17(2)27-23-7-5-4-6-21(20)23/h1,4-11,13,22,24,33H,12,14-16H2,2H3,(H,28,31)(H,29,32)/t22?,24-/m1/s1
InChIKeyYIIFUMKWGPMPET-SYIFMXBLSA-N
MW442.52 g/mol
LogP2.30
Rot. Bonds6

About (4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide

(4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide (PubChem CID 87965882) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide
PubChem CID87965882
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name(4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide
SMILESC#CCN1CC(C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIInChI=1S/C26H26N4O3/c1-3-12-30-15-22(26(32)29-33)24(16-30)28-25(31)19-10-8-18(9-11-19)14-20-13-17(2)27-23-7-5-4-6-21(20)23/h1,4-11,13,22,24,33H,12,14-16H2,2H3,(H,28,31)(H,29,32)/t22?,24-/m1/s1
InChIKeyYIIFUMKWGPMPET-SYIFMXBLSA-N
XLogP2.30
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide?
The IUPAC name of (4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide (CID 87965882) is (4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide.
What is the SMILES notation for (4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide?
The canonical SMILES for (4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide is C#CCN1CC(C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1.
What is the InChIKey of (4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide?
The InChIKey is YIIFUMKWGPMPET-SYIFMXBLSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-3-12-30-15-22(26(32)29-33)24(16-30)28-25(31)19-10-8-18(9-11-19)14-20-13-17(2)27-23-7-5-4-6-21(20)23/h1,4-11,13,22,24,33H,12,14-16H2,2H3,(H,28,31)(H,29,32)/t22?,24-/m1/s1.
What are the key properties of (4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide?
(4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide is sourced from PubChem (CID 87965882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).