methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate

C33H39BrN4O9 — CID 145379361

IUPACmethyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Oc2nc3cc4c(cc3nc2-c2cccc(Br)c2)OCO4)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CO)C(C)(C)C
InChIInChI=1S/C33H39BrN4O9/c1-32(2,3)27(37-31(42)44-16-33(4,5)15-39)29(40)38-14-20(11-23(38)30(41)43-6)47-28-26(18-8-7-9-19(34)10-18)35-21-12-24-25(46-17-45-24)13-22(21)36-28/h7-10,12-13,20,23,27,39H,11,14-17H2,1-6H3,(H,37,42)/t20?,23-,27+/m0/s1
InChIKeyVNBMXAFMBXUJHM-XSZJPOJQSA-N
MW715.60 g/mol
LogP4.47
Rot. Bonds9

About methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate

methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 145379361) has the molecular formula C33H39BrN4O9 and a molecular weight of 715.60 g/mol. Its IUPAC name is methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID145379361
Molecular FormulaC33H39BrN4O9
Molecular Weight715.60 g/mol
Exact Mass714.19
IUPAC Namemethyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Oc2nc3cc4c(cc3nc2-c2cccc(Br)c2)OCO4)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CO)C(C)(C)C
InChIInChI=1S/C33H39BrN4O9/c1-32(2,3)27(37-31(42)44-16-33(4,5)15-39)29(40)38-14-20(11-23(38)30(41)43-6)47-28-26(18-8-7-9-19(34)10-18)35-21-12-24-25(46-17-45-24)13-22(21)36-28/h7-10,12-13,20,23,27,39H,11,14-17H2,1-6H3,(H,37,42)/t20?,23-,27+/m0/s1
InChIKeyVNBMXAFMBXUJHM-XSZJPOJQSA-N
XLogP4.47
TPSA158.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.60
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
CID 145379305
2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 158137523
methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane
CID 145379276
methyl (4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 58593821
methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 23595457
methyl (4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 70642421
methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 88969432
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 78358296
methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 23595459
methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 58593951
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 67304070
methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 77169299

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate (CID 145379361) is methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(Oc2nc3cc4c(cc3nc2-c2cccc(Br)c2)OCO4)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CO)C(C)(C)C.
What is the InChIKey of methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VNBMXAFMBXUJHM-XSZJPOJQSA-N. The full InChI is InChI=1S/C33H39BrN4O9/c1-32(2,3)27(37-31(42)44-16-33(4,5)15-39)29(40)38-14-20(11-23(38)30(41)43-6)47-28-26(18-8-7-9-19(34)10-18)35-21-12-24-25(46-17-45-24)13-22(21)36-28/h7-10,12-13,20,23,27,39H,11,14-17H2,1-6H3,(H,37,42)/t20?,23-,27+/m0/s1.
What are the key properties of methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 715.60 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 145379361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).