2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C58H70N4O10S2 — CID 139339048

IUPAC2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)N3CCC(Cc4cc([C@@H]5CN(C(=O)N6CCCC6)C[C@H]5C(=O)c5ccc(SC)cc5)cc(C)c4OC(C)(C)C(=O)O)C3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C58H70N4O10S2/c1-34-24-40(25-35(2)51(34)71-57(4,5)53(65)66)45-30-62(33-47(45)49(63)38-12-16-43(73-8)17-13-38)56(70)60-23-20-37(29-60)27-42-28-41(26-36(3)52(42)72-58(6,7)54(67)68)46-31-61(55(69)59-21-10-11-22-59)32-48(46)50(64)39-14-18-44(74-9)19-15-39/h12-19,24-26,28,37,45-48H,10-11,20-23,27,29-33H2,1-9H3,(H,65,66)(H,67,68)/t37?,45-,46+,47+,48-/m1/s1
InChIKeyIOTNLRVADHGWTC-UJSSKYCESA-N
MW1047.35 g/mol
LogP10.24
Rot. Bonds16

About 2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 139339048) has the molecular formula C58H70N4O10S2 and a molecular weight of 1047.35 g/mol. Its IUPAC name is 2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID139339048
Molecular FormulaC58H70N4O10S2
Molecular Weight1047.35 g/mol
Exact Mass1046.45
IUPAC Name2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)N3CCC(Cc4cc([C@@H]5CN(C(=O)N6CCCC6)C[C@H]5C(=O)c5ccc(SC)cc5)cc(C)c4OC(C)(C)C(=O)O)C3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C58H70N4O10S2/c1-34-24-40(25-35(2)51(34)71-57(4,5)53(65)66)45-30-62(33-47(45)49(63)38-12-16-43(73-8)17-13-38)56(70)60-23-20-37(29-60)27-42-28-41(26-36(3)52(42)72-58(6,7)54(67)68)46-31-61(55(69)59-21-10-11-22-59)32-48(46)50(64)39-14-18-44(74-9)19-15-39/h12-19,24-26,28,37,45-48H,10-11,20-23,27,29-33H2,1-9H3,(H,65,66)(H,67,68)/t37?,45-,46+,47+,48-/m1/s1
InChIKeyIOTNLRVADHGWTC-UJSSKYCESA-N
XLogP10.24
TPSA174.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.35
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 139339048) is 2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(C(=O)N3CCC(Cc4cc([C@@H]5CN(C(=O)N6CCCC6)C[C@H]5C(=O)c5ccc(SC)cc5)cc(C)c4OC(C)(C)C(=O)O)C3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is IOTNLRVADHGWTC-UJSSKYCESA-N. The full InChI is InChI=1S/C58H70N4O10S2/c1-34-24-40(25-35(2)51(34)71-57(4,5)53(65)66)45-30-62(33-47(45)49(63)38-12-16-43(73-8)17-13-38)56(70)60-23-20-37(29-60)27-42-28-41(26-36(3)52(42)72-58(6,7)54(67)68)46-31-61(55(69)59-21-10-11-22-59)32-48(46)50(64)39-14-18-44(74-9)19-15-39/h12-19,24-26,28,37,45-48H,10-11,20-23,27,29-33H2,1-9H3,(H,65,66)(H,67,68)/t37?,45-,46+,47+,48-/m1/s1.
What are the key properties of 2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 1047.35 g/mol, XLogP of 10.24, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,4R)-1-[3-[[2-(2-carboxypropan-2-yloxy)-3-methyl-5-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]phenyl]methyl]pyrrolidine-1-carbonyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139339048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).