3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane

C29H49N3O7 — CID 143354524

IUPAC3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane
SMILESCC.CC(C)C.COC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C.O=C(O)N1CCc2ccccc2C1
InChIInChI=1S/C13H22N2O5.C10H11NO2.C4H10.C2H6/c1-13(2,3)20-12(18)14-8-10(16)15-7-5-6-9(15)11(17)19-4;12-10(13)11-6-5-8-3-1-2-4-9(8)7-11;1-4(2)3;1-2/h9H,5-8H2,1-4H3,(H,14,18);1-4H,5-7H2,(H,12,13);4H,1-3H3;1-2H3
InChIKeyHXJBTKVSDICZHU-UHFFFAOYSA-N
MW551.73 g/mol
LogP5.09
Rot. Bonds3

About 3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane

3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane (PubChem CID 143354524) has the molecular formula C29H49N3O7 and a molecular weight of 551.73 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane
PubChem CID143354524
Molecular FormulaC29H49N3O7
Molecular Weight551.73 g/mol
Exact Mass551.36
IUPAC Name3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane
SMILESCC.CC(C)C.COC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C.O=C(O)N1CCc2ccccc2C1
InChIInChI=1S/C13H22N2O5.C10H11NO2.C4H10.C2H6/c1-13(2,3)20-12(18)14-8-10(16)15-7-5-6-9(15)11(17)19-4;12-10(13)11-6-5-8-3-1-2-4-9(8)7-11;1-4(2)3;1-2/h9H,5-8H2,1-4H3,(H,14,18);1-4H,5-7H2,(H,12,13);4H,1-3H3;1-2H3
InChIKeyHXJBTKVSDICZHU-UHFFFAOYSA-N
XLogP5.09
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389
tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885813
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
tert-butyl N-[1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730863
tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate
CID 164579314
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 141158539
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
tert-butyl N-[2-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 71407704
methyl (2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-2-carboxylate
CID 178014024
butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 118516527

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane?
The IUPAC name of 3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane (CID 143354524) is 3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane.
What is the SMILES notation for 3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane?
The canonical SMILES for 3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane is CC.CC(C)C.COC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C.O=C(O)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane?
The InChIKey is HXJBTKVSDICZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5.C10H11NO2.C4H10.C2H6/c1-13(2,3)20-12(18)14-8-10(16)15-7-5-6-9(15)11(17)19-4;12-10(13)11-6-5-8-3-1-2-4-9(8)7-11;1-4(2)3;1-2/h9H,5-8H2,1-4H3,(H,14,18);1-4H,5-7H2,(H,12,13);4H,1-3H3;1-2H3.
What are the key properties of 3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane?
3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane has a molecular weight of 551.73 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinoline-2-carboxylic acid;ethane;methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane is sourced from PubChem (CID 143354524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).