2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine

C30H50FN5O9 — CID 145059754

About 2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine

2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine (PubChem CID 145059754) has the molecular formula C30H50FN5O9 and a molecular weight of 643.75 g/mol. Its IUPAC name is 2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine.

Molecular Properties

• Compound Name: 2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine
• PubChem CID: 145059754
• Molecular Formula: C30H50FN5O9
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.36
• IUPAC Name: 2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine
• SMILES: CCC(F)C=O.CCC(NC(=O)C(NC=O)C(O)C(O)c1ccc(O)cc1)C(=O)N1CC(C)C(O)C1C(=O)NC.CNC(C)C
• InChI: InChI=1S/C22H32N4O8.C4H7FO.C4H11N/c1-4-14(22(34)26-9-11(2)17(29)16(26)21(33)23-3)25-20(32)15(24-10-27)19(31)18(30)12-5-7-13(28)8-6-12;1-2-4(5)3-6;1-4(2)5-3/h5-8,10-11,14-19,28-31H,4,9H2,1-3H3,(H,23,33)(H,24,27)(H,25,32);3-4H,2H2,1H3;4-5H,1-3H3
• InChIKey: KKFOQRKZJBTFGB-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 217.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine?

The IUPAC name of 2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine (CID 145059754) is 2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine.

What is the SMILES notation for 2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine?

The canonical SMILES for 2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine is CCC(F)C=O.CCC(NC(=O)C(NC=O)C(O)C(O)c1ccc(O)cc1)C(=O)N1CC(C)C(O)C1C(=O)NC.CNC(C)C.

What is the InChIKey of 2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine?

The InChIKey is KKFOQRKZJBTFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O8.C4H7FO.C4H11N/c1-4-14(22(34)26-9-11(2)17(29)16(26)21(33)23-3)25-20(32)15(24-10-27)19(31)18(30)12-5-7-13(28)8-6-12;1-2-4(5)3-6;1-4(2)5-3/h5-8,10-11,14-19,28-31H,4,9H2,1-3H3,(H,23,33)(H,24,27)(H,25,32);3-4H,2H2,1H3;4-5H,1-3H3.

What are the key properties of 2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine?

2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine has a molecular weight of 643.75 g/mol, XLogP of -0.70, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluorobutanal;1-[2-[[2-formamido-3,4-dihydroxy-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-3-hydroxy-N,4-dimethylpyrrolidine-2-carboxamide;N-methylpropan-2-amine is sourced from PubChem (CID 145059754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).