(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide

C21H27FN4O5 — CID 51003573

IUPAC(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide
SMILESC=C1C[C@@H](C(=O)/N=c2\ccc(F)cn2O)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1
InChIInChI=1S/C21H27FN4O5/c1-14-8-18(20(28)23-19-7-6-17(22)12-26(19)31)25(10-14)21(29)16(11-24(30)13-27)9-15-4-2-3-5-15/h6-7,12-13,15-16,18,30-31H,1-5,8-11H2/b23-19+/t16-,18+/m1/s1
InChIKeyMFXOMJNZXRMNMW-QISKGADISA-N
MW434.47 g/mol
LogP1.49
Rot. Bonds7

About (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide (PubChem CID 51003573) has the molecular formula C21H27FN4O5 and a molecular weight of 434.47 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide
PubChem CID51003573
Molecular FormulaC21H27FN4O5
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide
SMILESC=C1C[C@@H](C(=O)/N=c2\ccc(F)cn2O)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1
InChIInChI=1S/C21H27FN4O5/c1-14-8-18(20(28)23-19-7-6-17(22)12-26(19)31)25(10-14)21(29)16(11-24(30)13-27)9-15-4-2-3-5-15/h6-7,12-13,15-16,18,30-31H,1-5,8-11H2/b23-19+/t16-,18+/m1/s1
InChIKeyMFXOMJNZXRMNMW-QISKGADISA-N
XLogP1.49
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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 (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide (CID 51003573) is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide is C=C1C[C@@H](C(=O)/N=c2\ccc(F)cn2O)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1.
What is the InChIKey of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide?
The InChIKey is MFXOMJNZXRMNMW-QISKGADISA-N. The full InChI is InChI=1S/C21H27FN4O5/c1-14-8-18(20(28)23-19-7-6-17(22)12-26(19)31)25(10-14)21(29)16(11-24(30)13-27)9-15-4-2-3-5-15/h6-7,12-13,15-16,18,30-31H,1-5,8-11H2/b23-19+/t16-,18+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide has a molecular weight of 434.47 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-1-hydroxy-2-pyridinylidene)-4-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 51003573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).