ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate

C23H34N4O5S2 — CID 16720791

About ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 16720791) has the molecular formula C23H34N4O5S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 16720791
• Molecular Formula: C23H34N4O5S2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.20
• IUPAC Name: ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n2)C(C)C)n1
• InChI: InChI=1S/C23H34N4O5S2/c1-9-31-21(29)15-11-34-19(25-15)16(12(2)3)26-18(28)14-10-33-20(24-14)17(13(4)5)27-22(30)32-23(6,7)8/h10-13,16-17H,9H2,1-8H3,(H,26,28)(H,27,30)/t16-,17-/m0/s1
• InChIKey: KLLGCXMLCJCCNU-IRXDYDNUSA-N
• XLogP: 5.13
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate (CID 16720791) is ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n2)C(C)C)n1.

What is the InChIKey of ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate?

The InChIKey is KLLGCXMLCJCCNU-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H34N4O5S2/c1-9-31-21(29)15-11-34-19(25-15)16(12(2)3)26-18(28)14-10-33-20(24-14)17(13(4)5)27-22(30)32-23(6,7)8/h10-13,16-17H,9H2,1-8H3,(H,26,28)(H,27,30)/t16-,17-/m0/s1.

What are the key properties of ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate?

ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 510.68 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16720791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).