N-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide

C25H33FN4O5 — CID 142686791

IUPACN-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide
SMILESCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ncc(F)cc1O)C(C)C
InChIInChI=1S/C25H33FN4O5/c1-4-5-11-19(14-30(16-31)35-15-18-9-7-6-8-10-18)23(33)22(17(2)3)28-25(34)29-24-21(32)12-20(26)13-27-24/h6-10,12-13,16-17,19,22,32H,4-5,11,14-15H2,1-3H3,(H2,27,28,29,34)/t19-,22+/m1/s1
InChIKeyNAXMLBVTMDRUQW-KNQAVFIVSA-N
MW488.56 g/mol
LogP4.04
Rot. Bonds14

About N-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide

N-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide (PubChem CID 142686791) has the molecular formula C25H33FN4O5 and a molecular weight of 488.56 g/mol. Its IUPAC name is N-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide
PubChem CID142686791
Molecular FormulaC25H33FN4O5
Molecular Weight488.56 g/mol
Exact Mass488.24
IUPAC NameN-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide
SMILESCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ncc(F)cc1O)C(C)C
InChIInChI=1S/C25H33FN4O5/c1-4-5-11-19(14-30(16-31)35-15-18-9-7-6-8-10-18)23(33)22(17(2)3)28-25(34)29-24-21(32)12-20(26)13-27-24/h6-10,12-13,16-17,19,22,32H,4-5,11,14-15H2,1-3H3,(H2,27,28,29,34)/t19-,22+/m1/s1
InChIKeyNAXMLBVTMDRUQW-KNQAVFIVSA-N
XLogP4.04
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 N-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide?
The IUPAC name of N-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide (CID 142686791) is N-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide.
What is the SMILES notation for N-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide?
The canonical SMILES for N-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide is CCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ncc(F)cc1O)C(C)C.
What is the InChIKey of N-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide?
The InChIKey is NAXMLBVTMDRUQW-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H33FN4O5/c1-4-5-11-19(14-30(16-31)35-15-18-9-7-6-8-10-18)23(33)22(17(2)3)28-25(34)29-24-21(32)12-20(26)13-27-24/h6-10,12-13,16-17,19,22,32H,4-5,11,14-15H2,1-3H3,(H2,27,28,29,34)/t19-,22+/m1/s1.
What are the key properties of N-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide?
N-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide has a molecular weight of 488.56 g/mol, XLogP of 4.04, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-butyl-4-[(5-fluoro-3-hydroxy-2-pyridinyl)carbamoylamino]-5-methyl-3-oxohexyl]-N-phenylmethoxyformamide is sourced from PubChem (CID 142686791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).