(3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid

C28H29NO7S2 — CID 16656575

IUPAC(3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1C[C@@H](C(=O)O)[C@H](SCc2ccccc2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H29NO7S2/c1-35-21-14-12-20(13-15-21)24-16-25(37-18-19-8-4-3-5-9-19)23(27(30)31)17-29(24)38(33,34)26-11-7-6-10-22(26)28(32)36-2/h3-15,23-25H,16-18H2,1-2H3,(H,30,31)/t23-,24+,25-/m1/s1
InChIKeyRNUIZZKWSRQRKF-DSNGMDLFSA-N
MW555.67 g/mol
LogP4.62
Rot. Bonds9

About (3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid

(3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid (PubChem CID 16656575) has the molecular formula C28H29NO7S2 and a molecular weight of 555.67 g/mol. Its IUPAC name is (3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid
PubChem CID16656575
Molecular FormulaC28H29NO7S2
Molecular Weight555.67 g/mol
Exact Mass555.14
IUPAC Name(3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1C[C@@H](C(=O)O)[C@H](SCc2ccccc2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H29NO7S2/c1-35-21-14-12-20(13-15-21)24-16-25(37-18-19-8-4-3-5-9-19)23(27(30)31)17-29(24)38(33,34)26-11-7-6-10-22(26)28(32)36-2/h3-15,23-25H,16-18H2,1-2H3,(H,30,31)/t23-,24+,25-/m1/s1
InChIKeyRNUIZZKWSRQRKF-DSNGMDLFSA-N
XLogP4.62
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid (CID 16656575) is (3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid is COC(=O)c1ccccc1S(=O)(=O)N1C[C@@H](C(=O)O)[C@H](SCc2ccccc2)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid?
The InChIKey is RNUIZZKWSRQRKF-DSNGMDLFSA-N. The full InChI is InChI=1S/C28H29NO7S2/c1-35-21-14-12-20(13-15-21)24-16-25(37-18-19-8-4-3-5-9-19)23(27(30)31)17-29(24)38(33,34)26-11-7-6-10-22(26)28(32)36-2/h3-15,23-25H,16-18H2,1-2H3,(H,30,31)/t23-,24+,25-/m1/s1.
What are the key properties of (3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid?
(3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid has a molecular weight of 555.67 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-4-benzylsulfanyl-1-(2-methoxycarbonylphenyl)sulfonyl-6-(4-methoxyphenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 16656575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).