(2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide

C25H32FN4O5+ — CID 10368184

IUPAC(2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)c[n+]1O
InChIInChI=1S/C25H31FN4O5/c1-2-3-10-20(15-28(18-31)35-17-19-8-5-4-6-9-19)25(33)29-14-7-11-22(29)24(32)27-23-13-12-21(26)16-30(23)34/h4-6,8-9,12-13,16,18,20,22,34H,2-3,7,10-11,14-15,17H2,1H3/p+1/t20-,22+/m1/s1
InChIKeyFZXVBXNXMCCDFC-IRLDBZIGSA-O
MW487.55 g/mol
LogP2.68
Rot. Bonds12

About (2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide

(2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 10368184) has the molecular formula C25H32FN4O5+ and a molecular weight of 487.55 g/mol. Its IUPAC name is (2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
PubChem CID10368184
Molecular FormulaC25H32FN4O5+
Molecular Weight487.55 g/mol
Exact Mass487.24
IUPAC Name(2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)c[n+]1O
InChIInChI=1S/C25H31FN4O5/c1-2-3-10-20(15-28(18-31)35-17-19-8-5-4-6-9-19)25(33)29-14-7-11-22(29)24(32)27-23-13-12-21(26)16-30(23)34/h4-6,8-9,12-13,16,18,20,22,34H,2-3,7,10-11,14-15,17H2,1H3/p+1/t20-,22+/m1/s1
InChIKeyFZXVBXNXMCCDFC-IRLDBZIGSA-O
XLogP2.68
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide (CID 10368184) is (2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide is CCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)c[n+]1O.
What is the InChIKey of (2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FZXVBXNXMCCDFC-IRLDBZIGSA-O. The full InChI is InChI=1S/C25H31FN4O5/c1-2-3-10-20(15-28(18-31)35-17-19-8-5-4-6-9-19)25(33)29-14-7-11-22(29)24(32)27-23-13-12-21(26)16-30(23)34/h4-6,8-9,12-13,16,18,20,22,34H,2-3,7,10-11,14-15,17H2,1H3/p+1/t20-,22+/m1/s1.
What are the key properties of (2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
(2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 2.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-fluoro-1-hydroxypyridin-1-ium-2-yl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10368184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).