(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

C28H37N3O5S — CID 5327443

IUPAC(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C28H37N3O5S/c1-18-10-9-11-19(2)25(18)36-15-23(32)29-21(14-20-12-7-6-8-13-20)24(33)27(35)31-17-37-16-22(31)26(34)30-28(3,4)5/h6-13,21-22,24,33H,14-17H2,1-5H3,(H,29,32)(H,30,34)/t21-,22-,24-/m0/s1
InChIKeyBAEPUUWETTZONO-FIXSFTCYSA-N
MW527.69 g/mol
LogP2.59
Rot. Bonds9

About (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 5327443) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
PubChem CID5327443
Molecular FormulaC28H37N3O5S
Molecular Weight527.69 g/mol
Exact Mass527.25
IUPAC Name(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C28H37N3O5S/c1-18-10-9-11-19(2)25(18)36-15-23(32)29-21(14-20-12-7-6-8-13-20)24(33)27(35)31-17-37-16-22(31)26(34)30-28(3,4)5/h6-13,21-22,24,33H,14-17H2,1-5H3,(H,29,32)(H,30,34)/t21-,22-,24-/m0/s1
InChIKeyBAEPUUWETTZONO-FIXSFTCYSA-N
XLogP2.59
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide (CID 5327443) is (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is BAEPUUWETTZONO-FIXSFTCYSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-18-10-9-11-19(2)25(18)36-15-23(32)29-21(14-20-12-7-6-8-13-20)24(33)27(35)31-17-37-16-22(31)26(34)30-28(3,4)5/h6-13,21-22,24,33H,14-17H2,1-5H3,(H,29,32)(H,30,34)/t21-,22-,24-/m0/s1.
What are the key properties of (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?
(4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-tert-butyl-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 5327443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).