methyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

C33H43F3N4O8 — CID 68616896

IUPACmethyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
SMILESCCC1CC1(NC(=O)C1CC(Oc2cncc3ccc(OC(F)(F)F)cc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C33H43F3N4O8/c1-9-19-14-32(19,28(43)45-8)39-26(41)23-13-21(17-40(23)27(42)25(30(2,3)4)38-29(44)48-31(5,6)7)46-24-16-37-15-18-10-11-20(12-22(18)24)47-33(34,35)36/h10-12,15-16,19,21,23,25H,9,13-14,17H2,1-8H3,(H,38,44)(H,39,41)
InChIKeyWTACBKOBBGQSHA-UHFFFAOYSA-N
MW680.72 g/mol
LogP4.88
Rot. Bonds9

About methyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

methyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate (PubChem CID 68616896) has the molecular formula C33H43F3N4O8 and a molecular weight of 680.72 g/mol. Its IUPAC name is methyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
PubChem CID68616896
Molecular FormulaC33H43F3N4O8
Molecular Weight680.72 g/mol
Exact Mass680.30
IUPAC Namemethyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
SMILESCCC1CC1(NC(=O)C1CC(Oc2cncc3ccc(OC(F)(F)F)cc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C33H43F3N4O8/c1-9-19-14-32(19,28(43)45-8)39-26(41)23-13-21(17-40(23)27(42)25(30(2,3)4)38-29(44)48-31(5,6)7)46-24-16-37-15-18-10-11-20(12-22(18)24)47-33(34,35)36/h10-12,15-16,19,21,23,25H,9,13-14,17H2,1-8H3,(H,38,44)(H,39,41)
InChIKeyWTACBKOBBGQSHA-UHFFFAOYSA-N
XLogP4.88
TPSA145.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.72
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carboxylic acid
CID 68618562
1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxycinnolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
CID 68617576
1-[[1-[3,3-dimethyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
CID 68799582
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethylsulfanyl-7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500750
ethyl 1-[[4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 20773631
methyl (2R)-1-[[4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59901260
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21158175
cyclopentyl N-[(2S)-1-[(4R)-2-[[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25216153
tert-butyl N-[(2S)-1-[(2S,4R)-4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 5277271
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 16729694
tert-butyl N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25213237
cyclopentyl N-[(2S)-1-[(4R)-2-[[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25216408

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate (CID 68616896) is methyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate is CCC1CC1(NC(=O)C1CC(Oc2cncc3ccc(OC(F)(F)F)cc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?
The InChIKey is WTACBKOBBGQSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3N4O8/c1-9-19-14-32(19,28(43)45-8)39-26(41)23-13-21(17-40(23)27(42)25(30(2,3)4)38-29(44)48-31(5,6)7)46-24-16-37-15-18-10-11-20(12-22(18)24)47-33(34,35)36/h10-12,15-16,19,21,23,25H,9,13-14,17H2,1-8H3,(H,38,44)(H,39,41).
What are the key properties of methyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?
methyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate has a molecular weight of 680.72 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(trifluoromethoxy)isoquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 68616896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).