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

C40H49FN4O7S — CID 126692535

IUPACmethyl 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
SMILESCOC(=O)c1ccc(CN(Cc2ccccc2F)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)C(NC(=O)CN(C)C(=O)OC(C)(C)C)C(C)(C)SC)cc1
InChIInChI=1S/C40H49FN4O7S/c1-39(2,3)52-38(50)43(6)25-33(46)42-34(40(4,5)53-8)36(48)45-24-29-14-10-9-13-28(29)21-32(45)35(47)44(23-30-15-11-12-16-31(30)41)22-26-17-19-27(20-18-26)37(49)51-7/h9-20,32,34H,21-25H2,1-8H3,(H,42,46)/t32-,34?/m0/s1
InChIKeyOPNRQTUYTWKETP-TXEYEHERSA-N
MW748.92 g/mol
LogP5.59
Rot. Bonds12

About 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

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 (PubChem CID 126692535) has the molecular formula C40H49FN4O7S and a molecular weight of 748.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID126692535
Molecular FormulaC40H49FN4O7S
Molecular Weight748.92 g/mol
Exact Mass748.33
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(CN(Cc2ccccc2F)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)C(NC(=O)CN(C)C(=O)OC(C)(C)C)C(C)(C)SC)cc1
InChIInChI=1S/C40H49FN4O7S/c1-39(2,3)52-38(50)43(6)25-33(46)42-34(40(4,5)53-8)36(48)45-24-29-14-10-9-13-28(29)21-32(45)35(47)44(23-30-15-11-12-16-31(30)41)22-26-17-19-27(20-18-26)37(49)51-7/h9-20,32,34H,21-25H2,1-8H3,(H,42,46)/t32-,34?/m0/s1
InChIKeyOPNRQTUYTWKETP-TXEYEHERSA-N
XLogP5.59
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.92
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate
CID 118323196
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
(3S)-N-[(2,3-dichlorophenyl)methyl]-2-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S,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]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126725481
methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
CID 139612587
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
4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid
CID 118323214
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
methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate
CID 123411475
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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(CN(Cc2ccccc2F)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)C(NC(=O)CN(C)C(=O)OC(C)(C)C)C(C)(C)SC)cc1.
What is the InChIKey of 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?
The InChIKey is OPNRQTUYTWKETP-TXEYEHERSA-N. The full InChI is InChI=1S/C40H49FN4O7S/c1-39(2,3)52-38(50)43(6)25-33(46)42-34(40(4,5)53-8)36(48)45-24-29-14-10-9-13-28(29)21-32(45)35(47)44(23-30-15-11-12-16-31(30)41)22-26-17-19-27(20-18-26)37(49)51-7/h9-20,32,34H,21-25H2,1-8H3,(H,42,46)/t32-,34?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 748.92 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126692535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).