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

C42H52F2N4O7 — CID 123408623

IUPACmethyl 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
SMILESCOC(=O)c1ccc(CN(C(=O)C2Cc3ccccc3CN2C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C(C)c2cccc(F)c2F)cc1
InChIInChI=1S/C42H52F2N4O7/c1-25(31-16-13-17-32(43)34(31)44)47(23-27-18-20-28(21-19-27)39(52)54-10)37(50)33-22-29-14-11-12-15-30(29)24-48(33)38(51)35(41(3,4)5)45-36(49)26(2)46(9)40(53)55-42(6,7)8/h11-21,25-26,33,35H,22-24H2,1-10H3,(H,45,49)
InChIKeyUXNGVRHHOGNXIA-UHFFFAOYSA-N
MW762.90 g/mol
LogP6.58
Rot. Bonds10

About 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

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 (PubChem CID 123408623) has the molecular formula C42H52F2N4O7 and a molecular weight of 762.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID123408623
Molecular FormulaC42H52F2N4O7
Molecular Weight762.90 g/mol
Exact Mass762.38
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(CN(C(=O)C2Cc3ccccc3CN2C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C(C)c2cccc(F)c2F)cc1
InChIInChI=1S/C42H52F2N4O7/c1-25(31-16-13-17-32(43)34(31)44)47(23-27-18-20-28(21-19-27)39(52)54-10)37(50)33-22-29-14-11-12-15-30(29)24-48(33)38(51)35(41(3,4)5)45-36(49)26(2)46(9)40(53)55-42(6,7)8/h11-21,25-26,33,35H,22-24H2,1-10H3,(H,45,49)
InChIKeyUXNGVRHHOGNXIA-UHFFFAOYSA-N
XLogP6.58
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

methyl 4-[[[2-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoate
CID 118323232
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
methyl 4-[[(2-fluorophenyl)methyl-[(3S)-2-[3-methyl-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate
CID 126692535
methyl 4-[[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]methyl]benzoate
CID 90089550
methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate
CID 131990973
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
4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid
CID 118323214
4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 146929155
(3S)-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126725493
methyl 4-[2-[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoate
CID 90089609
tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118329442
4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 126635790

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(CN(C(=O)C2Cc3ccccc3CN2C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C(C)c2cccc(F)c2F)cc1.
What is the InChIKey of 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?
The InChIKey is UXNGVRHHOGNXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F2N4O7/c1-25(31-16-13-17-32(43)34(31)44)47(23-27-18-20-28(21-19-27)39(52)54-10)37(50)33-22-29-14-11-12-15-30(29)24-48(33)38(51)35(41(3,4)5)45-36(49)26(2)46(9)40(53)55-42(6,7)8/h11-21,25-26,33,35H,22-24H2,1-10H3,(H,45,49).
What are the key properties of 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?
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 has a molecular weight of 762.90 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123408623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).