ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate

C32H39N7O6S4 — CID 24897574

About ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate (PubChem CID 24897574) has the molecular formula C32H39N7O6S4 and a molecular weight of 745.97 g/mol. Its IUPAC name is ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 24897574
• Molecular Formula: C32H39N7O6S4
• Molecular Weight: 745.97 g/mol
• Exact Mass: 745.18
• IUPAC Name: ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(C2=NC(c3csc(-c4csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n4)n3)C(N)(c3nc(C(=O)OCC)cs3)CC2)n1
• InChI: InChI=1S/C32H39N7O6S4/c1-8-43-27(40)20-14-47-24(37-20)17-10-11-32(33,29-38-21(15-49-29)28(41)44-9-2)23(34-17)18-12-46-25(35-18)19-13-48-26(36-19)22(16(3)4)39-30(42)45-31(5,6)7/h12-16,22-23H,8-11,33H2,1-7H3,(H,39,42)/t22-,23?,32?/m0/s1
• InChIKey: KKLMDQIGEARNHR-QVJCTKNFSA-N
• XLogP: 6.93
• TPSA: 180.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.97
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate (CID 24897574) is ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2=NC(c3csc(-c4csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n4)n3)C(N)(c3nc(C(=O)OCC)cs3)CC2)n1.

What is the InChIKey of ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is KKLMDQIGEARNHR-QVJCTKNFSA-N. The full InChI is InChI=1S/C32H39N7O6S4/c1-8-43-27(40)20-14-47-24(37-20)17-10-11-32(33,29-38-21(15-49-29)28(41)44-9-2)23(34-17)18-12-46-25(35-18)19-13-48-26(36-19)22(16(3)4)39-30(42)45-31(5,6)7/h12-16,22-23H,8-11,33H2,1-7H3,(H,39,42)/t22-,23?,32?/m0/s1.

What are the key properties of ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate?

ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 745.97 g/mol, XLogP of 6.93, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-amino-3-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2-[2-[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-2H-pyridin-6-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 24897574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).