6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid

C27H25FN2O7 — CID 24866377

IUPAC6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid
SMILESO=C(O)CC(NC(=O)C(Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)C(=O)CF
InChIInChI=1S/C27H25FN2O7/c28-15-23(31)25(34)21(14-24(32)33)29-26(35)22(30-27(36)37-16-17-7-2-1-3-8-17)13-19-11-6-10-18-9-4-5-12-20(18)19/h1-12,21-22H,13-16H2,(H,29,35)(H,30,36)(H,32,33)
InChIKeyZSPIIKZXISBELW-UHFFFAOYSA-N
MW508.50 g/mol
LogP2.74
Rot. Bonds12

About 6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid

6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid (PubChem CID 24866377) has the molecular formula C27H25FN2O7 and a molecular weight of 508.50 g/mol. Its IUPAC name is 6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid.

Molecular Properties

Compound Name6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid
PubChem CID24866377
Molecular FormulaC27H25FN2O7
Molecular Weight508.50 g/mol
Exact Mass508.16
IUPAC Name6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid
SMILESO=C(O)CC(NC(=O)C(Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)C(=O)CF
InChIInChI=1S/C27H25FN2O7/c28-15-23(31)25(34)21(14-24(32)33)29-26(35)22(30-27(36)37-16-17-7-2-1-3-8-17)13-19-11-6-10-18-9-4-5-12-20(18)19/h1-12,21-22H,13-16H2,(H,29,35)(H,30,36)(H,32,33)
InChIKeyZSPIIKZXISBELW-UHFFFAOYSA-N
XLogP2.74
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 87754234
6-fluoro-3-[[3-fluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 24866709
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 70459295
6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid
CID 24866022
[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid
CID 176661845
benzyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44566009
methyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70441250
benzyl N-[(2S)-1-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87991848
benzyl N-[1-[[7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87991846
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70428101
benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-6-methyl-2,3-dioxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 10461222
CID 70429510
CID 70429510

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid?
The IUPAC name of 6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid (CID 24866377) is 6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid.
What is the SMILES notation for 6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid?
The canonical SMILES for 6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid is O=C(O)CC(NC(=O)C(Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)C(=O)CF.
What is the InChIKey of 6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid?
The InChIKey is ZSPIIKZXISBELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O7/c28-15-23(31)25(34)21(14-24(32)33)29-26(35)22(30-27(36)37-16-17-7-2-1-3-8-17)13-19-11-6-10-18-9-4-5-12-20(18)19/h1-12,21-22H,13-16H2,(H,29,35)(H,30,36)(H,32,33).
What are the key properties of 6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid?
6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid has a molecular weight of 508.50 g/mol, XLogP of 2.74, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4,5-dioxohexanoic acid is sourced from PubChem (CID 24866377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).