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

C21H27FN4O4 — CID 53319588

IUPAC(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)-4-methylidenepyrrolidine-2-carboxamide
SMILESC=C1C[C@@H](C(=O)Nc2ccc(F)cn2)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1
InChIInChI=1S/C21H27FN4O4/c1-14-8-18(20(28)24-19-7-6-17(22)10-23-19)26(11-14)21(29)16(12-25(30)13-27)9-15-4-2-3-5-15/h6-7,10,13,15-16,18,30H,1-5,8-9,11-12H2,(H,23,24,28)/t16-,18+/m1/s1
InChIKeyHQFDIVVRNDWDRG-AEFFLSMTSA-N
MW418.47 g/mol
LogP2.36
Rot. Bonds8

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

(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)-4-methylidenepyrrolidine-2-carboxamide (PubChem CID 53319588) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)-4-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)-4-methylidenepyrrolidine-2-carboxamide
PubChem CID53319588
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)-4-methylidenepyrrolidine-2-carboxamide
SMILESC=C1C[C@@H](C(=O)Nc2ccc(F)cn2)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1
InChIInChI=1S/C21H27FN4O4/c1-14-8-18(20(28)24-19-7-6-17(22)10-23-19)26(11-14)21(29)16(12-25(30)13-27)9-15-4-2-3-5-15/h6-7,10,13,15-16,18,30H,1-5,8-9,11-12H2,(H,23,24,28)/t16-,18+/m1/s1
InChIKeyHQFDIVVRNDWDRG-AEFFLSMTSA-N
XLogP2.36
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': '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-2-pyridinyl)-4-methylidenepyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)-4-methylidenepyrrolidine-2-carboxamide (CID 53319588) is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)-4-methylidenepyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)-4-methylidenepyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)-4-methylidenepyrrolidine-2-carboxamide is C=C1C[C@@H](C(=O)Nc2ccc(F)cn2)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-2-pyridinyl)-4-methylidenepyrrolidine-2-carboxamide?
The InChIKey is HQFDIVVRNDWDRG-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-14-8-18(20(28)24-19-7-6-17(22)10-23-19)26(11-14)21(29)16(12-25(30)13-27)9-15-4-2-3-5-15/h6-7,10,13,15-16,18,30H,1-5,8-9,11-12H2,(H,23,24,28)/t16-,18+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)-4-methylidenepyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)-4-methylidenepyrrolidine-2-carboxamide has a molecular weight of 418.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-2-pyridinyl)-4-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 53319588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).