(2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid

C28H26INO4S — CID 23891575

IUPAC(2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(S[C@]2(C(=O)O)CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c2ccc(CO)cc2I)cc1
InChIInChI=1S/C28H26INO4S/c1-17-6-9-22(10-7-17)35-28(27(33)34)15-25(32)30(21-13-19-4-2-3-5-20(19)14-21)26(28)23-11-8-18(16-31)12-24(23)29/h2-12,21,26,31H,13-16H2,1H3,(H,33,34)/t26-,28-/m1/s1
InChIKeyYPZHDGPQVWXARN-IXCJQBJRSA-N
MW599.49 g/mol
LogP5.15
Rot. Bonds6

About (2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid

(2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 23891575) has the molecular formula C28H26INO4S and a molecular weight of 599.49 g/mol. Its IUPAC name is (2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID23891575
Molecular FormulaC28H26INO4S
Molecular Weight599.49 g/mol
Exact Mass599.06
IUPAC Name(2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(S[C@]2(C(=O)O)CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c2ccc(CO)cc2I)cc1
InChIInChI=1S/C28H26INO4S/c1-17-6-9-22(10-7-17)35-28(27(33)34)15-25(32)30(21-13-19-4-2-3-5-20(19)14-21)26(28)23-11-8-18(16-31)12-24(23)29/h2-12,21,26,31H,13-16H2,1H3,(H,33,34)/t26-,28-/m1/s1
InChIKeyYPZHDGPQVWXARN-IXCJQBJRSA-N
XLogP5.15
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.49
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid (CID 23891575) is (2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid is Cc1ccc(S[C@]2(C(=O)O)CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c2ccc(CO)cc2I)cc1.
What is the InChIKey of (2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is YPZHDGPQVWXARN-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H26INO4S/c1-17-6-9-22(10-7-17)35-28(27(33)34)15-25(32)30(21-13-19-4-2-3-5-20(19)14-21)26(28)23-11-8-18(16-31)12-24(23)29/h2-12,21,26,31H,13-16H2,1H3,(H,33,34)/t26-,28-/m1/s1.
What are the key properties of (2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid?
(2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 599.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 23891575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).