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

C27H36N6O6S3 — CID 16720113

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

ethyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 16720113) has the molecular formula C27H36N6O6S3 and a molecular weight of 636.82 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 16720113
• Molecular Formula: C27H36N6O6S3
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.19
• IUPAC Name: ethyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc([C@H](C)NC(=O)c2csc([C@H](C)NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)n2)n1
• InChI: InChI=1S/C27H36N6O6S3/c1-9-38-25(36)18-12-41-23(32-18)15(5)29-20(34)16-10-40-22(30-16)14(4)28-21(35)17-11-42-24(31-17)19(13(2)3)33-26(37)39-27(6,7)8/h10-15,19H,9H2,1-8H3,(H,28,35)(H,29,34)(H,33,37)/t14-,15-,19-/m0/s1
• InChIKey: OTWRFRPUACXGIR-DOXZYTNZSA-N
• XLogP: 5.44
• TPSA: 161.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate (CID 16720113) is ethyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate.

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

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

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

The InChIKey is OTWRFRPUACXGIR-DOXZYTNZSA-N. The full InChI is InChI=1S/C27H36N6O6S3/c1-9-38-25(36)18-12-41-23(32-18)15(5)29-20(34)16-10-40-22(30-16)14(4)28-21(35)17-11-42-24(31-17)19(13(2)3)33-26(37)39-27(6,7)8/h10-15,19H,9H2,1-8H3,(H,28,35)(H,29,34)(H,33,37)/t14-,15-,19-/m0/s1.

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

ethyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 636.82 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16720113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).