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

C33H42N8O7S4 — CID 16720232

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

ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 16720232) has the molecular formula C33H42N8O7S4 and a molecular weight of 791.02 g/mol. Its IUPAC name is ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 16720232
• Molecular Formula: C33H42N8O7S4
• Molecular Weight: 791.02 g/mol
• Exact Mass: 790.21
• IUPAC Name: ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc([C@@H](NC(=O)c2csc([C@H](C)NC(=O)c3csc([C@H](C)NC(=O)c4csc([C@H](C)NC(=O)OC(C)(C)C)n4)n3)n2)C(C)C)n1
• InChI: InChI=1S/C33H42N8O7S4/c1-10-47-31(45)22-14-52-30(40-22)23(15(2)3)41-26(44)21-13-50-28(39-21)17(5)35-24(42)19-11-49-27(37-19)16(4)34-25(43)20-12-51-29(38-20)18(6)36-32(46)48-33(7,8)9/h11-18,23H,10H2,1-9H3,(H,34,43)(H,35,42)(H,36,46)(H,41,44)/t16-,17-,18-,23-/m0/s1
• InChIKey: LWQRQIGTLSVNOO-ORQYLMBXSA-N
• XLogP: 6.38
• TPSA: 203.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.02
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate (CID 16720232) is ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-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)-1-[[2-[(1S)-1-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H](NC(=O)c2csc([C@H](C)NC(=O)c3csc([C@H](C)NC(=O)c4csc([C@H](C)NC(=O)OC(C)(C)C)n4)n3)n2)C(C)C)n1.

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

The InChIKey is LWQRQIGTLSVNOO-ORQYLMBXSA-N. The full InChI is InChI=1S/C33H42N8O7S4/c1-10-47-31(45)22-14-52-30(40-22)23(15(2)3)41-26(44)21-13-50-28(39-21)17(5)35-24(42)19-11-49-27(37-19)16(4)34-25(43)20-12-51-29(38-20)18(6)36-32(46)48-33(7,8)9/h11-18,23H,10H2,1-9H3,(H,34,43)(H,35,42)(H,36,46)(H,41,44)/t16-,17-,18-,23-/m0/s1.

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

ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 791.02 g/mol, XLogP of 6.38, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16720232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).