5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid

C27H25FN2O6 — CID 58777120

IUPAC5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)COc1cccc2ccccc12)C(=O)CF
InChIInChI=1S/C27H25FN2O6/c28-14-23(31)21(13-26(33)34)29-27(35)22-12-18-7-1-2-8-19(18)15-30(22)25(32)16-36-24-11-5-9-17-6-3-4-10-20(17)24/h1-11,21-22H,12-16H2,(H,29,35)(H,33,34)/t21?,22-/m0/s1
InChIKeyMZCDRGVHASKPAH-KEKNWZKVSA-N
MW492.50 g/mol
LogP2.67
Rot. Bonds9

About 5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid

5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid (PubChem CID 58777120) has the molecular formula C27H25FN2O6 and a molecular weight of 492.50 g/mol. Its IUPAC name is 5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid
PubChem CID58777120
Molecular FormulaC27H25FN2O6
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)COc1cccc2ccccc12)C(=O)CF
InChIInChI=1S/C27H25FN2O6/c28-14-23(31)21(13-26(33)34)29-27(35)22-12-18-7-1-2-8-19(18)15-30(22)25(32)16-36-24-11-5-9-17-6-3-4-10-20(17)24/h1-11,21-22H,12-16H2,(H,29,35)(H,33,34)/t21?,22-/m0/s1
InChIKeyMZCDRGVHASKPAH-KEKNWZKVSA-N
XLogP2.67
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic 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

(2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155514661
(S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-yloxy)-acetylamino]-pentanoylamino}-4-oxo-butyric acid
CID 9823074
(3S)-5-fluoro-3-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-4-oxopentanoic acid
CID 44346604
(2R)-(4-hydroxyphenyl){[(naphthalen-2-yloxy)acetyl]amino}ethanoic acid
CID 8073193
(S)-5-(Biphenyl-4-yloxy)-3-{(S)-3-methyl-2-[2-(naphthalen-1-yloxy)-acetylamino]-butyrylamino}-4-oxo-pentanoic acid
CID 44346275
(S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acetylamino]-butyrylamino}-5-(naphthalen-1-yloxy)-4-oxo-pentanoic acid
CID 44346459
(S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acetylamino]-butyrylamino}-5-(naphthalen-2-yloxy)-4-oxo-pentanoic acid
CID 44346460
(2R)-2-(4-mercapto-2-(2-(naphthalen-1-yloxy)acetamido)butanamido)-3-phenylpropanoic acid
CID 44417172
(S)-Benzyl 7-(2-(hydroxyamino)-2-oxoethoxy)-3-(phenethylcarbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 46228637
(3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52952071
methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 60161981
N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-(naphthalen-1-yloxy)acetamide
CID 90241686

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid (CID 58777120) is 5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid is O=C(O)CC(NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)COc1cccc2ccccc12)C(=O)CF.
What is the InChIKey of 5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid?
The InChIKey is MZCDRGVHASKPAH-KEKNWZKVSA-N. The full InChI is InChI=1S/C27H25FN2O6/c28-14-23(31)21(13-26(33)34)29-27(35)22-12-18-7-1-2-8-19(18)15-30(22)25(32)16-36-24-11-5-9-17-6-3-4-10-20(17)24/h1-11,21-22H,12-16H2,(H,29,35)(H,33,34)/t21?,22-/m0/s1.
What are the key properties of 5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid?
5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid has a molecular weight of 492.50 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[(3S)-2-(2-naphthalen-1-yloxyacetyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 58777120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).