(4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C30H34BrN3O5S2 — CID 71209606

IUPAC(4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2Br)CSC1(C)C
InChIInChI=1S/C30H34BrN3O5S2/c1-20-11-7-8-14-22(20)18-32-28(36)27-30(2,3)40-19-34(27)29(37)26(35)24(17-21-12-5-4-6-13-21)33-41(38,39)25-16-10-9-15-23(25)31/h4-16,24,26-27,33,35H,17-19H2,1-3H3,(H,32,36)/t24-,26-,27+/m0/s1
InChIKeyQXFVDKQQFUAECH-DOEKTCAHSA-N
MW660.66 g/mol
LogP4.00
Rot. Bonds10

About (4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 71209606) has the molecular formula C30H34BrN3O5S2 and a molecular weight of 660.66 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID71209606
Molecular FormulaC30H34BrN3O5S2
Molecular Weight660.66 g/mol
Exact Mass659.11
IUPAC Name(4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2Br)CSC1(C)C
InChIInChI=1S/C30H34BrN3O5S2/c1-20-11-7-8-14-22(20)18-32-28(36)27-30(2,3)40-19-34(27)29(37)26(35)24(17-21-12-5-4-6-13-21)33-41(38,39)25-16-10-9-15-23(25)31/h4-16,24,26-27,33,35H,17-19H2,1-3H3,(H,32,36)/t24-,26-,27+/m0/s1
InChIKeyQXFVDKQQFUAECH-DOEKTCAHSA-N
XLogP4.00
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.66
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 71209606) is (4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2Br)CSC1(C)C.
What is the InChIKey of (4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is QXFVDKQQFUAECH-DOEKTCAHSA-N. The full InChI is InChI=1S/C30H34BrN3O5S2/c1-20-11-7-8-14-22(20)18-32-28(36)27-30(2,3)40-19-34(27)29(37)26(35)24(17-21-12-5-4-6-13-21)33-41(38,39)25-16-10-9-15-23(25)31/h4-16,24,26-27,33,35H,17-19H2,1-3H3,(H,32,36)/t24-,26-,27+/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 660.66 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3S)-3-[(2-bromophenyl)sulfonylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 71209606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).