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

C43H56N4O8 — CID 118323232

IUPACmethyl 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
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@H](C)c2cccc(OC)c2)cc1
InChIInChI=1S/C43H56N4O8/c1-27(31-17-14-18-34(23-31)53-10)46(25-29-19-21-30(22-20-29)40(51)54-11)38(49)35-24-32-15-12-13-16-33(32)26-47(35)39(50)36(42(3,4)5)44-37(48)28(2)45(9)41(52)55-43(6,7)8/h12-23,27-28,35-36H,24-26H2,1-11H3,(H,44,48)/t27-,28?,35?,36?/m1/s1
InChIKeyOXZZJXLINYFKBO-MPVSVOFSSA-N
MW756.94 g/mol
LogP6.31
Rot. Bonds11

About 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

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 (PubChem CID 118323232) has the molecular formula C43H56N4O8 and a molecular weight of 756.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID118323232
Molecular FormulaC43H56N4O8
Molecular Weight756.94 g/mol
Exact Mass756.41
IUPAC Namemethyl 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
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@H](C)c2cccc(OC)c2)cc1
InChIInChI=1S/C43H56N4O8/c1-27(31-17-14-18-34(23-31)53-10)46(25-29-19-21-30(22-20-29)40(51)54-11)38(49)35-24-32-15-12-13-16-33(32)26-47(35)39(50)36(42(3,4)5)44-37(48)28(2)45(9)41(52)55-43(6,7)8/h12-23,27-28,35-36H,24-26H2,1-11H3,(H,44,48)/t27-,28?,35?,36?/m1/s1
InChIKeyOXZZJXLINYFKBO-MPVSVOFSSA-N
XLogP6.31
TPSA134.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.94
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
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
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
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-[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 N-[(2S)-1-[[(2S)-1-[(3S)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 122648922
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)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate
CID 118323196
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
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[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]ethyl]benzoyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90089569
tert-butyl N-[1-[[1-[4-[[5-[[[2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-methoxy-1-phenylethyl)amino]methyl]indole-1-carbonyl]amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123333883

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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@H](C)c2cccc(OC)c2)cc1.
What is the InChIKey of 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?
The InChIKey is OXZZJXLINYFKBO-MPVSVOFSSA-N. The full InChI is InChI=1S/C43H56N4O8/c1-27(31-17-14-18-34(23-31)53-10)46(25-29-19-21-30(22-20-29)40(51)54-11)38(49)35-24-32-15-12-13-16-33(32)26-47(35)39(50)36(42(3,4)5)44-37(48)28(2)45(9)41(52)55-43(6,7)8/h12-23,27-28,35-36H,24-26H2,1-11H3,(H,44,48)/t27-,28?,35?,36?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 756.94 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118323232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).