[6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite

C25H33FN4O5 — CID 87812261

IUPAC[6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite
SMILESCCCC[C@@H](CN(C=O)OCc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ccc(OF)cn1)C(C)C
InChIInChI=1S/C25H33FN4O5/c1-4-5-11-20(15-30(17-31)34-16-19-9-7-6-8-10-19)24(32)23(18(2)3)29-25(33)28-22-13-12-21(35-26)14-27-22/h6-10,12-14,17-18,20,23H,4-5,11,15-16H2,1-3H3,(H2,27,28,29,33)/t20-,23-/m0/s1
InChIKeyFRQXPTIYCKGBGE-REWPJTCUSA-N
MW488.56 g/mol
LogP4.46
Rot. Bonds15

About [6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite

[6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite (PubChem CID 87812261) has the molecular formula C25H33FN4O5 and a molecular weight of 488.56 g/mol. Its IUPAC name is [6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite.

Molecular Properties

Compound Name[6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite
PubChem CID87812261
Molecular FormulaC25H33FN4O5
Molecular Weight488.56 g/mol
Exact Mass488.24
IUPAC Name[6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite
SMILESCCCC[C@@H](CN(C=O)OCc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ccc(OF)cn1)C(C)C
InChIInChI=1S/C25H33FN4O5/c1-4-5-11-20(15-30(17-31)34-16-19-9-7-6-8-10-19)24(32)23(18(2)3)29-25(33)28-22-13-12-21(35-26)14-27-22/h6-10,12-14,17-18,20,23H,4-5,11,15-16H2,1-3H3,(H2,27,28,29,33)/t20-,23-/m0/s1
InChIKeyFRQXPTIYCKGBGE-REWPJTCUSA-N
XLogP4.46
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
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 [6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite?
The IUPAC name of [6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite (CID 87812261) is [6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite.
What is the SMILES notation for [6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite?
The canonical SMILES for [6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite is CCCC[C@@H](CN(C=O)OCc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ccc(OF)cn1)C(C)C.
What is the InChIKey of [6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite?
The InChIKey is FRQXPTIYCKGBGE-REWPJTCUSA-N. The full InChI is InChI=1S/C25H33FN4O5/c1-4-5-11-20(15-30(17-31)34-16-19-9-7-6-8-10-19)24(32)23(18(2)3)29-25(33)28-22-13-12-21(35-26)14-27-22/h6-10,12-14,17-18,20,23H,4-5,11,15-16H2,1-3H3,(H2,27,28,29,33)/t20-,23-/m0/s1.
What are the key properties of [6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite?
[6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite has a molecular weight of 488.56 g/mol, XLogP of 4.46, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(3S,5S)-5-[[formyl(phenylmethoxy)amino]methyl]-2-methyl-4-oxononan-3-yl]carbamoylamino]-3-pyridinyl] hypofluorite is sourced from PubChem (CID 87812261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).