tert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C30H33N3O7S — CID 10460844

IUPACtert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCOc1cc(C(=O)c2cccc(NC(=O)[C@@H]3CSC(c4cccnc4)N3C(=O)OC(C)(C)C)c2)cc(OC)c1OC
InChIInChI=1S/C30H33N3O7S/c1-30(2,3)40-29(36)33-22(17-41-28(33)19-10-8-12-31-16-19)27(35)32-21-11-7-9-18(13-21)25(34)20-14-23(37-4)26(39-6)24(15-20)38-5/h7-16,22,28H,17H2,1-6H3,(H,32,35)/t22-,28?/m0/s1
InChIKeyMCBBBTZVYZGHTR-XYXHBKGXSA-N
MW579.68 g/mol
LogP5.33
Rot. Bonds8

About tert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 10460844) has the molecular formula C30H33N3O7S and a molecular weight of 579.68 g/mol. Its IUPAC name is tert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID10460844
Molecular FormulaC30H33N3O7S
Molecular Weight579.68 g/mol
Exact Mass579.20
IUPAC Nametert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCOc1cc(C(=O)c2cccc(NC(=O)[C@@H]3CSC(c4cccnc4)N3C(=O)OC(C)(C)C)c2)cc(OC)c1OC
InChIInChI=1S/C30H33N3O7S/c1-30(2,3)40-29(36)33-22(17-41-28(33)19-10-8-12-31-16-19)27(35)32-21-11-7-9-18(13-21)25(34)20-14-23(37-4)26(39-6)24(15-20)38-5/h7-16,22,28H,17H2,1-6H3,(H,32,35)/t22-,28?/m0/s1
InChIKeyMCBBBTZVYZGHTR-XYXHBKGXSA-N
XLogP5.33
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate 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 tert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 10460844) is tert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate is COc1cc(C(=O)c2cccc(NC(=O)[C@@H]3CSC(c4cccnc4)N3C(=O)OC(C)(C)C)c2)cc(OC)c1OC.
What is the InChIKey of tert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is MCBBBTZVYZGHTR-XYXHBKGXSA-N. The full InChI is InChI=1S/C30H33N3O7S/c1-30(2,3)40-29(36)33-22(17-41-28(33)19-10-8-12-31-16-19)27(35)32-21-11-7-9-18(13-21)25(34)20-14-23(37-4)26(39-6)24(15-20)38-5/h7-16,22,28H,17H2,1-6H3,(H,32,35)/t22-,28?/m0/s1.
What are the key properties of tert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 579.68 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-pyridin-3-yl-4-[[3-(3,4,5-trimethoxybenzoyl)phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 10460844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).