ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate

C41H40F4N4O8S2 — CID 70094069

IUPACethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate
SMILESCCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccc2sccc2c1.COC(=O)[C@H](NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1cccs1
InChIInChI=1S/C23H22F2N2O4S.C18H18F2N2O4S/c1-3-31-23(30)21(16-4-5-19-15(11-16)6-7-32-19)27-22(29)13(2)26-20(28)10-14-8-17(24)12-18(25)9-14;1-10(21-15(23)8-11-6-12(19)9-13(20)7-11)17(24)22-16(18(25)26-2)14-4-3-5-27-14/h4-9,11-13,21H,3,10H2,1-2H3,(H,26,28)(H,27,29);3-7,9-10,16H,8H2,1-2H3,(H,21,23)(H,22,24)/t13-,21?;10-,16+/m00/s1
InChIKeyUABLIIYGCJZRLE-LABRDVLPSA-N
MW856.92 g/mol
LogP5.75
Rot. Bonds15

About ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate

ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate (PubChem CID 70094069) has the molecular formula C41H40F4N4O8S2 and a molecular weight of 856.92 g/mol. Its IUPAC name is ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate.

Molecular Properties

Compound Nameethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate
PubChem CID70094069
Molecular FormulaC41H40F4N4O8S2
Molecular Weight856.92 g/mol
Exact Mass856.22
IUPAC Nameethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate
SMILESCCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccc2sccc2c1.COC(=O)[C@H](NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1cccs1
InChIInChI=1S/C23H22F2N2O4S.C18H18F2N2O4S/c1-3-31-23(30)21(16-4-5-19-15(11-16)6-7-32-19)27-22(29)13(2)26-20(28)10-14-8-17(24)12-18(25)9-14;1-10(21-15(23)8-11-6-12(19)9-13(20)7-11)17(24)22-16(18(25)26-2)14-4-3-5-27-14/h4-9,11-13,21H,3,10H2,1-2H3,(H,26,28)(H,27,29);3-7,9-10,16H,8H2,1-2H3,(H,21,23)(H,22,24)/t13-,21?;10-,16+/m00/s1
InChIKeyUABLIIYGCJZRLE-LABRDVLPSA-N
XLogP5.75
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.92
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate with MolForge

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Related Compounds

methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate
CID 10180421
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
methyl 2-(1-benzothiophen-3-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate
CID 22894867
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 22894860
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 22894963
2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 142643268
tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134130014
dimethyl 2-(1-benzothiophen-5-yl)propanedioate
CID 166823903
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]propanamide
CID 85063983
ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-3-ylacetate;(2S)-4-methyl-2-(methylamino)-N-[(2S)-2-[(2-phenylacetyl)amino]propanoyl]pentanamide
CID 70069506
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
CID 54258819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate?
The IUPAC name of ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate (CID 70094069) is ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate.
What is the SMILES notation for ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate?
The canonical SMILES for ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate is CCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1ccc2sccc2c1.COC(=O)[C@H](NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1cccs1.
What is the InChIKey of ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate?
The InChIKey is UABLIIYGCJZRLE-LABRDVLPSA-N. The full InChI is InChI=1S/C23H22F2N2O4S.C18H18F2N2O4S/c1-3-31-23(30)21(16-4-5-19-15(11-16)6-7-32-19)27-22(29)13(2)26-20(28)10-14-8-17(24)12-18(25)9-14;1-10(21-15(23)8-11-6-12(19)9-13(20)7-11)17(24)22-16(18(25)26-2)14-4-3-5-27-14/h4-9,11-13,21H,3,10H2,1-2H3,(H,26,28)(H,27,29);3-7,9-10,16H,8H2,1-2H3,(H,21,23)(H,22,24)/t13-,21?;10-,16+/m00/s1.
What are the key properties of ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate?
ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate has a molecular weight of 856.92 g/mol, XLogP of 5.75, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzothiophen-5-yl)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]acetate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-thiophen-2-ylacetate is sourced from PubChem (CID 70094069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).