(4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C30H39N3O5S — CID 514478

IUPAC(4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C30H39N3O5S/c1-19-22(15-10-16-24(19)34)27(36)32-23(17-20-11-6-4-7-12-20)25(35)29(38)33-18-39-30(2,3)26(33)28(37)31-21-13-8-5-9-14-21/h4,6-7,10-12,15-16,21,23,25-26,34-35H,5,8-9,13-14,17-18H2,1-3H3,(H,31,37)(H,32,36)/t23-,25-,26+/m0/s1
InChIKeyFYTAGYBVINQZIR-AYRHNUGRSA-N
MW553.73 g/mol
LogP3.53
Rot. Bonds8

About (4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

(4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 514478) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is (4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
PubChem CID514478
Molecular FormulaC30H39N3O5S
Molecular Weight553.73 g/mol
Exact Mass553.26
IUPAC Name(4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C30H39N3O5S/c1-19-22(15-10-16-24(19)34)27(36)32-23(17-20-11-6-4-7-12-20)25(35)29(38)33-18-39-30(2,3)26(33)28(37)31-21-13-8-5-9-14-21/h4,6-7,10-12,15-16,21,23,25-26,34-35H,5,8-9,13-14,17-18H2,1-3H3,(H,31,37)(H,32,36)/t23-,25-,26+/m0/s1
InChIKeyFYTAGYBVINQZIR-AYRHNUGRSA-N
XLogP3.53
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 514478) is (4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC1CCCCC1.
What is the InChIKey of (4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is FYTAGYBVINQZIR-AYRHNUGRSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-19-22(15-10-16-24(19)34)27(36)32-23(17-20-11-6-4-7-12-20)25(35)29(38)33-18-39-30(2,3)26(33)28(37)31-21-13-8-5-9-14-21/h4,6-7,10-12,15-16,21,23,25-26,34-35H,5,8-9,13-14,17-18H2,1-3H3,(H,31,37)(H,32,36)/t23-,25-,26+/m0/s1.
What are the key properties of (4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
(4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 553.73 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-cyclohexyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 514478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).