5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid

C24H25FN2O6 — CID 10115226

IUPAC5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)[C@H](OC(=O)N1Cc2ccccc2-c2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C24H25FN2O6/c1-14(2)22(23(31)26-18(11-21(29)30)20(28)12-25)33-24(32)27-13-15-7-3-4-8-16(15)17-9-5-6-10-19(17)27/h3-10,14,18,22H,11-13H2,1-2H3,(H,26,31)(H,29,30)/t18?,22-/m0/s1
InChIKeySFYODFCFJBRDHY-YSYXNDDBSA-N
MW456.47 g/mol
LogP3.33
Rot. Bonds8

About 5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid

5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid (PubChem CID 10115226) has the molecular formula C24H25FN2O6 and a molecular weight of 456.47 g/mol. Its IUPAC name is 5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid
PubChem CID10115226
Molecular FormulaC24H25FN2O6
Molecular Weight456.47 g/mol
Exact Mass456.17
IUPAC Name5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)[C@H](OC(=O)N1Cc2ccccc2-c2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C24H25FN2O6/c1-14(2)22(23(31)26-18(11-21(29)30)20(28)12-25)33-24(32)27-13-15-7-3-4-8-16(15)17-9-5-6-10-19(17)27/h3-10,14,18,22H,11-13H2,1-2H3,(H,26,31)(H,29,30)/t18?,22-/m0/s1
InChIKeySFYODFCFJBRDHY-YSYXNDDBSA-N
XLogP3.33
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid (CID 10115226) is 5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid is CC(C)[C@H](OC(=O)N1Cc2ccccc2-c2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid?
The InChIKey is SFYODFCFJBRDHY-YSYXNDDBSA-N. The full InChI is InChI=1S/C24H25FN2O6/c1-14(2)22(23(31)26-18(11-21(29)30)20(28)12-25)33-24(32)27-13-15-7-3-4-8-16(15)17-9-5-6-10-19(17)27/h3-10,14,18,22H,11-13H2,1-2H3,(H,26,31)(H,29,30)/t18?,22-/m0/s1.
What are the key properties of 5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid?
5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid has a molecular weight of 456.47 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[(2S)-3-methyl-2-(6H-phenanthridine-5-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 10115226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).