methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate

C33H39N3O4 — CID 118323196

IUPACmethyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCc2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C33H39N3O4/c1-33(2,3)29(34)31(38)36-22-27-13-9-8-12-26(27)20-28(36)30(37)35(19-18-23-10-6-5-7-11-23)21-24-14-16-25(17-15-24)32(39)40-4/h5-17,28-29H,18-22,34H2,1-4H3/t28-,29+/m0/s1
InChIKeyQKFPHNPVSVFDOY-URLMMPGGSA-N
MW541.69 g/mol
LogP4.37
Rot. Bonds8

About methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate

methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate (PubChem CID 118323196) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate
PubChem CID118323196
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Namemethyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCc2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C33H39N3O4/c1-33(2,3)29(34)31(38)36-22-27-13-9-8-12-26(27)20-28(36)30(37)35(19-18-23-10-6-5-7-11-23)21-24-14-16-25(17-15-24)32(39)40-4/h5-17,28-29H,18-22,34H2,1-4H3/t28-,29+/m0/s1
InChIKeyQKFPHNPVSVFDOY-URLMMPGGSA-N
XLogP4.37
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate with MolForge

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Related Compounds

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-[[[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
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
2-[[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid
CID 124946449
2-[[(3R)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(3-phenylpropyl)amino]acetic acid
CID 124946448
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-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid
CID 118323214
(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 70090890
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
tert-butyl (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 58153587
tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15546995
methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate
CID 12017854

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate (CID 118323196) is methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(CCc2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate?
The InChIKey is QKFPHNPVSVFDOY-URLMMPGGSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-33(2,3)29(34)31(38)36-22-27-13-9-8-12-26(27)20-28(36)30(37)35(19-18-23-10-6-5-7-11-23)21-24-14-16-25(17-15-24)32(39)40-4/h5-17,28-29H,18-22,34H2,1-4H3/t28-,29+/m0/s1.
What are the key properties of methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate?
methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate has a molecular weight of 541.69 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(3S)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(2-phenylethyl)amino]methyl]benzoate is sourced from PubChem (CID 118323196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).