2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C75H92O12S3 — CID 138649358

IUPAC2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H](C)[C@@H](C)CCc2cc(C)c(OC(C)(C)C(=O)OCSc3ccc(C(=O)[C@@H](C)[C@H](C)Cc4cc(C)c(OC(C)(C)C(=O)OSc5ccc(C(=O)[C@H](C)[C@@H](C)Cc6cc(C)c(OC(C)(C)C(=O)O)c(C)c6)cc5)c(C)c4)cc3)c(C)c2)cc1
InChIInChI=1S/C75H92O12S3/c1-43(52(10)64(76)58-22-28-61(88-19)29-23-58)20-21-55-36-46(4)68(47(5)37-55)85-74(15,16)71(81)83-42-89-62-30-24-59(25-31-62)65(77)53(11)44(2)35-57-40-50(8)69(51(9)41-57)86-75(17,18)72(82)87-90-63-32-26-60(27-33-63)66(78)54(12)45(3)34-56-38-48(6)67(49(7)39-56)84-73(13,14)70(79)80/h22-33,36-41,43-45,52-54H,20-21,34-35,42H2,1-19H3,(H,79,80)/t43-,44+,45-,52+,53-,54+/m0/s1
InChIKeyQHJPXLDHWOLODB-ZICBVBHWSA-N
MW1281.75 g/mol
LogP17.84
Rot. Bonds31

About 2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 138649358) has the molecular formula C75H92O12S3 and a molecular weight of 1281.75 g/mol. Its IUPAC name is 2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID138649358
Molecular FormulaC75H92O12S3
Molecular Weight1281.75 g/mol
Exact Mass1280.58
IUPAC Name2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H](C)[C@@H](C)CCc2cc(C)c(OC(C)(C)C(=O)OCSc3ccc(C(=O)[C@@H](C)[C@H](C)Cc4cc(C)c(OC(C)(C)C(=O)OSc5ccc(C(=O)[C@H](C)[C@@H](C)Cc6cc(C)c(OC(C)(C)C(=O)O)c(C)c6)cc5)c(C)c4)cc3)c(C)c2)cc1
InChIInChI=1S/C75H92O12S3/c1-43(52(10)64(76)58-22-28-61(88-19)29-23-58)20-21-55-36-46(4)68(47(5)37-55)85-74(15,16)71(81)83-42-89-62-30-24-59(25-31-62)65(77)53(11)44(2)35-57-40-50(8)69(51(9)41-57)86-75(17,18)72(82)87-90-63-32-26-60(27-33-63)66(78)54(12)45(3)34-56-38-48(6)67(49(7)39-56)84-73(13,14)70(79)80/h22-33,36-41,43-45,52-54H,20-21,34-35,42H2,1-19H3,(H,79,80)/t43-,44+,45-,52+,53-,54+/m0/s1
InChIKeyQHJPXLDHWOLODB-ZICBVBHWSA-N
XLogP17.84
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.75
LogP ≤ 517.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 138649355
2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 138649197
2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 138649396
2-[2,6-dimethyl-4-[(2S,3R)-3-methyl-4-(4-methylsulfanylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649140
2-[2,6-dimethyl-4-[3-methyl-4-(4-methylsulfanylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138648565
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid
CID 24781285
2-[2,6-dimethyl-4-[(2R,3R)-3-(4-methylsulfanylbenzoyl)pentan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649147
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-phenylmethoxypropyl]phenoxy]-2-methylpropanoic acid
CID 24780973
2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid
CID 138649224
2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649664
ethyl 2-[4-[2-[(3R)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 146606282
3-methylbutyl (3R,4R)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 153411965

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 138649358) is 2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H](C)[C@@H](C)CCc2cc(C)c(OC(C)(C)C(=O)OCSc3ccc(C(=O)[C@@H](C)[C@H](C)Cc4cc(C)c(OC(C)(C)C(=O)OSc5ccc(C(=O)[C@H](C)[C@@H](C)Cc6cc(C)c(OC(C)(C)C(=O)O)c(C)c6)cc5)c(C)c4)cc3)c(C)c2)cc1.
What is the InChIKey of 2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is QHJPXLDHWOLODB-ZICBVBHWSA-N. The full InChI is InChI=1S/C75H92O12S3/c1-43(52(10)64(76)58-22-28-61(88-19)29-23-58)20-21-55-36-46(4)68(47(5)37-55)85-74(15,16)71(81)83-42-89-62-30-24-59(25-31-62)65(77)53(11)44(2)35-57-40-50(8)69(51(9)41-57)86-75(17,18)72(82)87-90-63-32-26-60(27-33-63)66(78)54(12)45(3)34-56-38-48(6)67(49(7)39-56)84-73(13,14)70(79)80/h22-33,36-41,43-45,52-54H,20-21,34-35,42H2,1-19H3,(H,79,80)/t43-,44+,45-,52+,53-,54+/m0/s1.
What are the key properties of 2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 1281.75 g/mol, XLogP of 17.84, 31 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 138649358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).