(2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid

C25H32ClNO4S2 — CID 58361056

IUPAC(2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C25H32ClNO4S2/c1-16(2)14-15-32-24-21(25(28)29)23(18-10-12-19(26)13-11-18)27(22(24)17(3)4)33(30,31)20-8-6-5-7-9-20/h5-13,16-17,21-24H,14-15H2,1-4H3,(H,28,29)/t21-,22+,23-,24-/m0/s1
InChIKeyCUMBVGDNONXDDB-KIHHCIJBSA-N
MW510.12 g/mol
LogP5.96
Rot. Bonds9

About (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid

(2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 58361056) has the molecular formula C25H32ClNO4S2 and a molecular weight of 510.12 g/mol. Its IUPAC name is (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID58361056
Molecular FormulaC25H32ClNO4S2
Molecular Weight510.12 g/mol
Exact Mass509.15
IUPAC Name(2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C25H32ClNO4S2/c1-16(2)14-15-32-24-21(25(28)29)23(18-10-12-19(26)13-11-18)27(22(24)17(3)4)33(30,31)20-8-6-5-7-9-20/h5-13,16-17,21-24H,14-15H2,1-4H3,(H,28,29)/t21-,22+,23-,24-/m0/s1
InChIKeyCUMBVGDNONXDDB-KIHHCIJBSA-N
XLogP5.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.12
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid (CID 58361056) is (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2)[C@@H]1C(C)C.
What is the InChIKey of (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is CUMBVGDNONXDDB-KIHHCIJBSA-N. The full InChI is InChI=1S/C25H32ClNO4S2/c1-16(2)14-15-32-24-21(25(28)29)23(18-10-12-19(26)13-11-18)27(22(24)17(3)4)33(30,31)20-8-6-5-7-9-20/h5-13,16-17,21-24H,14-15H2,1-4H3,(H,28,29)/t21-,22+,23-,24-/m0/s1.
What are the key properties of (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 510.12 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-4-(3-methylbutylsulfanyl)-5-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58361056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).