tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H26N6O5S — CID 168974432

About tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 168974432) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 168974432
• Molecular Formula: C24H26N6O5S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.17
• IUPAC Name: tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: Cc1nc(-c2ccc3ccnc(NC[C@H](O)C(=O)Nc4nc(C)c(C(=O)OC(C)(C)C)s4)c3c2)no1
• InChI: InChI=1S/C24H26N6O5S/c1-12-18(22(33)34-24(3,4)5)36-23(27-12)29-21(32)17(31)11-26-20-16-10-15(19-28-13(2)35-30-19)7-6-14(16)8-9-25-20/h6-10,17,31H,11H2,1-5H3,(H,25,26)(H,27,29,32)/t17-/m0/s1
• InChIKey: UGJOAOQNWDYVBG-KRWDZBQOSA-N
• XLogP: 3.72
• TPSA: 152.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 168974432) is tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc3ccnc(NC[C@H](O)C(=O)Nc4nc(C)c(C(=O)OC(C)(C)C)s4)c3c2)no1.

What is the InChIKey of tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is UGJOAOQNWDYVBG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26N6O5S/c1-12-18(22(33)34-24(3,4)5)36-23(27-12)29-21(32)17(31)11-26-20-16-10-15(19-28-13(2)35-30-19)7-6-14(16)8-9-25-20/h6-10,17,31H,11H2,1-5H3,(H,25,26)(H,27,29,32)/t17-/m0/s1.

What are the key properties of tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 510.58 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168974432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).