4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid

C34H31FN2O5 — CID 118323214

IUPAC4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid
SMILESC[C@H](c1ccccc1F)N(Cc1ccc(C(=O)O)cc1)C(=O)C1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H31FN2O5/c1-23(29-13-7-8-14-30(29)35)36(20-24-15-17-26(18-16-24)33(39)40)32(38)31-19-27-11-5-6-12-28(27)21-37(31)34(41)42-22-25-9-3-2-4-10-25/h2-18,23,31H,19-22H2,1H3,(H,39,40)/t23-,31?/m1/s1
InChIKeyYEHDAQLVOIKTIH-WNEYBHKTSA-N
MW566.63 g/mol
LogP6.38
Rot. Bonds8

About 4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid

4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid (PubChem CID 118323214) has the molecular formula C34H31FN2O5 and a molecular weight of 566.63 g/mol. Its IUPAC name is 4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid
PubChem CID118323214
Molecular FormulaC34H31FN2O5
Molecular Weight566.63 g/mol
Exact Mass566.22
IUPAC Name4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid
SMILESC[C@H](c1ccccc1F)N(Cc1ccc(C(=O)O)cc1)C(=O)C1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H31FN2O5/c1-23(29-13-7-8-14-30(29)35)36(20-24-15-17-26(18-16-24)33(39)40)32(38)31-19-27-11-5-6-12-28(27)21-37(31)34(41)42-22-25-9-3-2-4-10-25/h2-18,23,31H,19-22H2,1H3,(H,39,40)/t23-,31?/m1/s1
InChIKeyYEHDAQLVOIKTIH-WNEYBHKTSA-N
XLogP6.38
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 146929155
methyl 4-[[1-(2,3-difluorophenyl)ethyl-[2-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate
CID 123408623
tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118329442
tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 126722978
benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66900643
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 1118332
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[[4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 118323275
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132
methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate
CID 118323196

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid (CID 118323214) is 4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid is C[C@H](c1ccccc1F)N(Cc1ccc(C(=O)O)cc1)C(=O)C1Cc2ccccc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid?
The InChIKey is YEHDAQLVOIKTIH-WNEYBHKTSA-N. The full InChI is InChI=1S/C34H31FN2O5/c1-23(29-13-7-8-14-30(29)35)36(20-24-15-17-26(18-16-24)33(39)40)32(38)31-19-27-11-5-6-12-28(27)21-37(31)34(41)42-22-25-9-3-2-4-10-25/h2-18,23,31H,19-22H2,1H3,(H,39,40)/t23-,31?/m1/s1.
What are the key properties of 4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid?
4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid has a molecular weight of 566.63 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 118323214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).