2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C60H58F2N2O12S2 — CID 146605814

IUPAC2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)OCSc3ccc(C(=O)[C@@H]4CN(C(=O)Oc5ccccc5)C[C@H]4Cc4ccc(OC(C)(C)C(=O)O)cc4F)cc3)cc2F)cc1
InChIInChI=1S/C60H58F2N2O12S2/c1-59(2,55(67)68)75-45-22-16-39(51(61)30-45)28-42-33-64(58(71)74-44-14-10-7-11-15-44)35-50(42)54(66)38-20-26-48(27-21-38)78-36-72-56(69)60(3,4)76-46-23-17-40(52(62)31-46)29-41-32-63(57(70)73-43-12-8-6-9-13-43)34-49(41)53(65)37-18-24-47(77-5)25-19-37/h6-27,30-31,41-42,49-50H,28-29,32-36H2,1-5H3,(H,67,68)/t41-,42+,49-,50+/m0/s1
InChIKeyZMXVEGJUEXGBPT-DVGPVCFGSA-N
MW1101.26 g/mol
LogP11.72
Rot. Bonds20

About 2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146605814) has the molecular formula C60H58F2N2O12S2 and a molecular weight of 1101.26 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID146605814
Molecular FormulaC60H58F2N2O12S2
Molecular Weight1101.26 g/mol
Exact Mass1100.34
IUPAC Name2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)OCSc3ccc(C(=O)[C@@H]4CN(C(=O)Oc5ccccc5)C[C@H]4Cc4ccc(OC(C)(C)C(=O)O)cc4F)cc3)cc2F)cc1
InChIInChI=1S/C60H58F2N2O12S2/c1-59(2,55(67)68)75-45-22-16-39(51(61)30-45)28-42-33-64(58(71)74-44-14-10-7-11-15-44)35-50(42)54(66)38-20-26-48(27-21-38)78-36-72-56(69)60(3,4)76-46-23-17-40(52(62)31-46)29-41-32-63(57(70)73-43-12-8-6-9-13-43)34-49(41)53(65)37-18-24-47(77-5)25-19-37/h6-27,30-31,41-42,49-50H,28-29,32-36H2,1-5H3,(H,67,68)/t41-,42+,49-,50+/m0/s1
InChIKeyZMXVEGJUEXGBPT-DVGPVCFGSA-N
XLogP11.72
TPSA175.28 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.26
LogP ≤ 511.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 146605814) is 2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)OCSc3ccc(C(=O)[C@@H]4CN(C(=O)Oc5ccccc5)C[C@H]4Cc4ccc(OC(C)(C)C(=O)O)cc4F)cc3)cc2F)cc1.
What is the InChIKey of 2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ZMXVEGJUEXGBPT-DVGPVCFGSA-N. The full InChI is InChI=1S/C60H58F2N2O12S2/c1-59(2,55(67)68)75-45-22-16-39(51(61)30-45)28-42-33-64(58(71)74-44-14-10-7-11-15-44)35-50(42)54(66)38-20-26-48(27-21-38)78-36-72-56(69)60(3,4)76-46-23-17-40(52(62)31-46)29-41-32-63(57(70)73-43-12-8-6-9-13-43)34-49(41)53(65)37-18-24-47(77-5)25-19-37/h6-27,30-31,41-42,49-50H,28-29,32-36H2,1-5H3,(H,67,68)/t41-,42+,49-,50+/m0/s1.
What are the key properties of 2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 1101.26 g/mol, XLogP of 11.72, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[(3S,4S)-4-[4-[[2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoyl]oxymethylsulfanyl]benzoyl]-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146605814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).