2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid

C47H60F2N4O12S — CID 155257498

IUPAC2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid
SMILESCc1c(-c2cccc(CCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NC(CS)C(=O)O)c2)c(=O)n(CCc2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C47H60F2N4O12S/c1-34-44(45(56)52(18-15-35-7-3-2-4-8-35)47(59)53(34)32-38-39(48)11-6-12-40(38)49)37-10-5-9-36(31-37)13-14-42(54)50-17-20-61-22-24-63-26-28-65-30-29-64-27-25-62-23-21-60-19-16-43(55)51-41(33-66)46(57)58/h2-12,31,41,66H,13-30,32-33H2,1H3,(H,50,54)(H,51,55)(H,57,58)
InChIKeyTZPDLBYGMXESMV-UHFFFAOYSA-N
MW943.08 g/mol
LogP3.59
Rot. Bonds33

About 2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid

2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 155257498) has the molecular formula C47H60F2N4O12S and a molecular weight of 943.08 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid
PubChem CID155257498
Molecular FormulaC47H60F2N4O12S
Molecular Weight943.08 g/mol
Exact Mass942.39
IUPAC Name2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid
SMILESCc1c(-c2cccc(CCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NC(CS)C(=O)O)c2)c(=O)n(CCc2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C47H60F2N4O12S/c1-34-44(45(56)52(18-15-35-7-3-2-4-8-35)47(59)53(34)32-38-39(48)11-6-12-40(38)49)37-10-5-9-36(31-37)13-14-42(54)50-17-20-61-22-24-63-26-28-65-30-29-64-27-25-62-23-21-60-19-16-43(55)51-41(33-66)46(57)58/h2-12,31,41,66H,13-30,32-33H2,1H3,(H,50,54)(H,51,55)(H,57,58)
InChIKeyTZPDLBYGMXESMV-UHFFFAOYSA-N
XLogP3.59
TPSA194.88 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.08
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 171598172
5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 155257518
(2S,5R)-5-[[(2R)-2-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-(sulfanylmethyl)octanoic acid
CID 159929745
(5R)-6-[[(2R)-1-[[(1S)-2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-[[(2R)-2-[8-[3-[3-[1-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-6-oxohexanoic acid
CID 155257556
2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid
CID 162034716
(2R)-2-[[(1R)-1-carboxy-4-[2-[2-[3-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 59222896
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
CID 11282957
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride
CID 11489161
5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfinylphenyl)methyl]-6-methyl-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 142989735
(4R)-5-[[(2R)-1-[[2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2R)-2-[8-[3-[3-[5-[(2S)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-2-methyl-4,6-dioxocyclohexen-1-yl]phenyl]propanoylamino]octanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid
CID 155257557
2-[[2-[[2-[3-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide
CID 118448803
(2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2-aminoethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 118501832

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid (CID 155257498) is 2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid is Cc1c(-c2cccc(CCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NC(CS)C(=O)O)c2)c(=O)n(CCc2ccccc2)c(=O)n1Cc1c(F)cccc1F.
What is the InChIKey of 2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid?
The InChIKey is TZPDLBYGMXESMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60F2N4O12S/c1-34-44(45(56)52(18-15-35-7-3-2-4-8-35)47(59)53(34)32-38-39(48)11-6-12-40(38)49)37-10-5-9-36(31-37)13-14-42(54)50-17-20-61-22-24-63-26-28-65-30-29-64-27-25-62-23-21-60-19-16-43(55)51-41(33-66)46(57)58/h2-12,31,41,66H,13-30,32-33H2,1H3,(H,50,54)(H,51,55)(H,57,58).
What are the key properties of 2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid?
2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 943.08 g/mol, XLogP of 3.59, 33 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[2-[2-[2-[2-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 155257498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).