1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane

C30H36F2N4O6 — CID 143807094

IUPAC1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane
SMILESCC(C)C.O=C(NCC(=O)N1CCCC1C(=O)O)OCC(F)(F)CCc1cccc(-c2nc3ccccc3[nH]c2=O)c1
InChIInChI=1S/C26H26F2N4O6.C4H10/c27-26(28,15-38-25(37)29-14-21(33)32-12-4-9-20(32)24(35)36)11-10-16-5-3-6-17(13-16)22-23(34)31-19-8-2-1-7-18(19)30-22;1-4(2)3/h1-3,5-8,13,20H,4,9-12,14-15H2,(H,29,37)(H,31,34)(H,35,36);4H,1-3H3
InChIKeyXHMSVLAKJYTPBD-UHFFFAOYSA-N
MW586.64 g/mol
LogP4.62
Rot. Bonds9

About 1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane

1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane (PubChem CID 143807094) has the molecular formula C30H36F2N4O6 and a molecular weight of 586.64 g/mol. Its IUPAC name is 1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane.

Molecular Properties

Compound Name1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane
PubChem CID143807094
Molecular FormulaC30H36F2N4O6
Molecular Weight586.64 g/mol
Exact Mass586.26
IUPAC Name1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane
SMILESCC(C)C.O=C(NCC(=O)N1CCCC1C(=O)O)OCC(F)(F)CCc1cccc(-c2nc3ccccc3[nH]c2=O)c1
InChIInChI=1S/C26H26F2N4O6.C4H10/c27-26(28,15-38-25(37)29-14-21(33)32-12-4-9-20(32)24(35)36)11-10-16-5-3-6-17(13-16)22-23(34)31-19-8-2-1-7-18(19)30-22;1-4(2)3/h1-3,5-8,13,20H,4,9-12,14-15H2,(H,29,37)(H,31,34)(H,35,36);4H,1-3H3
InChIKeyXHMSVLAKJYTPBD-UHFFFAOYSA-N
XLogP4.62
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
acetylene;ethane;7-methyl-2-phenyl-1H-1,8-naphthyridin-4-one;2-methylpropane;1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 142833457
(2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 58153722
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
CID 52949672
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
N-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 25405874
N-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 25405873
(2R)-1-[2-(2-oxo-1H-quinolin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119372066

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane?
The IUPAC name of 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) is 1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane.
What is the SMILES notation for 1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane?
The canonical SMILES for 1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane is CC(C)C.O=C(NCC(=O)N1CCCC1C(=O)O)OCC(F)(F)CCc1cccc(-c2nc3ccccc3[nH]c2=O)c1.
What is the InChIKey of 1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane?
The InChIKey is XHMSVLAKJYTPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O6.C4H10/c27-26(28,15-38-25(37)29-14-21(33)32-12-4-9-20(32)24(35)36)11-10-16-5-3-6-17(13-16)22-23(34)31-19-8-2-1-7-18(19)30-22;1-4(2)3/h1-3,5-8,13,20H,4,9-12,14-15H2,(H,29,37)(H,31,34)(H,35,36);4H,1-3H3.
What are the key properties of 1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane?
1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane has a molecular weight of 586.64 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2,2-difluoro-4-[3-(3-oxo-4H-quinoxalin-2-yl)phenyl]butoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylic acid;2-methylpropane is sourced from PubChem (CID 143807094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).