2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide

C31H32N8O4S3 — CID 125292950

About 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 125292950) has the molecular formula C31H32N8O4S3 and a molecular weight of 676.85 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 125292950
• Molecular Formula: C31H32N8O4S3
• Molecular Weight: 676.85 g/mol
• Exact Mass: 676.17
• IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
• SMILES: Nc1nc(CC(=O)Nc2nc(CC(=O)Nc3ccc(CCN(C[C@H](O)c4ccccc4)C(=O)Cc4csc(N)n4)cc3)cs2)cs1
• InChI: InChI=1S/C31H32N8O4S3/c32-29-35-22(16-44-29)12-27(42)38-31-37-23(18-46-31)13-26(41)34-21-8-6-19(7-9-21)10-11-39(15-25(40)20-4-2-1-3-5-20)28(43)14-24-17-45-30(33)36-24/h1-9,16-18,25,40H,10-15H2,(H2,32,35)(H2,33,36)(H,34,41)(H,37,38,42)/t25-/m0/s1
• InChIKey: GFLBEYUOPQDIGZ-VWLOTQADSA-N
• XLogP: 3.93
• TPSA: 189.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.85
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide (CID 125292950) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide is Nc1nc(CC(=O)Nc2nc(CC(=O)Nc3ccc(CCN(C[C@H](O)c4ccccc4)C(=O)Cc4csc(N)n4)cc3)cs2)cs1.

What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is GFLBEYUOPQDIGZ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32N8O4S3/c32-29-35-22(16-44-29)12-27(42)38-31-37-23(18-46-31)13-26(41)34-21-8-6-19(7-9-21)10-11-39(15-25(40)20-4-2-1-3-5-20)28(43)14-24-17-45-30(33)36-24/h1-9,16-18,25,40H,10-15H2,(H2,32,35)(H2,33,36)(H,34,41)(H,37,38,42)/t25-/m0/s1.

What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide?

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 676.85 g/mol, XLogP of 3.93, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 125292950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).