methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane

C33H39N5O4S — CID 143888280

IUPACmethyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane
SMILESCC(C)C.COC(=O)C1CCCN1C(=O)CNc1nc(CC/C=C/c2cccc(-c3nc4ccccc4[nH]c3=O)c2)cs1
InChIInChI=1S/C29H29N5O4S.C4H10/c1-38-28(37)24-14-7-15-34(24)25(35)17-30-29-31-21(18-39-29)11-3-2-8-19-9-6-10-20(16-19)26-27(36)33-23-13-5-4-12-22(23)32-26;1-4(2)3/h2,4-6,8-10,12-13,16,18,24H,3,7,11,14-15,17H2,1H3,(H,30,31)(H,33,36);4H,1-3H3/b8-2+;
InChIKeyKXUPQTVNCOQNOC-VOKCZWNHSA-N
MW601.77 g/mol
LogP5.93
Rot. Bonds9

About methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane

methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane (PubChem CID 143888280) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane.

Molecular Properties

Compound Namemethyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane
PubChem CID143888280
Molecular FormulaC33H39N5O4S
Molecular Weight601.77 g/mol
Exact Mass601.27
IUPAC Namemethyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane
SMILESCC(C)C.COC(=O)C1CCCN1C(=O)CNc1nc(CC/C=C/c2cccc(-c3nc4ccccc4[nH]c3=O)c2)cs1
InChIInChI=1S/C29H29N5O4S.C4H10/c1-38-28(37)24-14-7-15-34(24)25(35)17-30-29-31-21(18-39-29)11-3-2-8-19-9-6-10-20(16-19)26-27(36)33-23-13-5-4-12-22(23)32-26;1-4(2)3/h2,4-6,8-10,12-13,16,18,24H,3,7,11,14-15,17H2,1H3,(H,30,31)(H,33,36);4H,1-3H3/b8-2+;
InChIKeyKXUPQTVNCOQNOC-VOKCZWNHSA-N
XLogP5.93
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate
CID 143888115
1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane
CID 143807094
1-[2-[[2,2-dimethyl-3-[3-(3-oxo-4H-quinoxalin-2-yl)phenoxy]propoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane
CID 143807037
tert-butyl 2-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 78806775
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
methyl (2R)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylate
CID 79833335
N-[4-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-hydroxybenzamide
CID 86974523
2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]-N-propan-2-ylacetamide
CID 3481617
(2S)-1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]acetyl]pyrrolidine-2-carboxamide;ethane;molecular hydrogen
CID 143897962
(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 95331095
(2S)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 95331098
1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
CID 52949672

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane?
The IUPAC name of methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane (CID 143888280) is methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane.
What is the SMILES notation for methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane?
The canonical SMILES for methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane is CC(C)C.COC(=O)C1CCCN1C(=O)CNc1nc(CC/C=C/c2cccc(-c3nc4ccccc4[nH]c3=O)c2)cs1.
What is the InChIKey of methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane?
The InChIKey is KXUPQTVNCOQNOC-VOKCZWNHSA-N. The full InChI is InChI=1S/C29H29N5O4S.C4H10/c1-38-28(37)24-14-7-15-34(24)25(35)17-30-29-31-21(18-39-29)11-3-2-8-19-9-6-10-20(16-19)26-27(36)33-23-13-5-4-12-22(23)32-26;1-4(2)3/h2,4-6,8-10,12-13,16,18,24H,3,7,11,14-15,17H2,1H3,(H,30,31)(H,33,36);4H,1-3H3/b8-2+;.
What are the key properties of methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane?
methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane has a molecular weight of 601.77 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[4-[(E)-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]but-3-enyl]-1,3-thiazol-2-yl]amino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane is sourced from PubChem (CID 143888280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).