ethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate

C32H34N6O6S4 — CID 24897575

IUPACethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(-c3nc(C(=O)OCC)cs3)c(-c3csc(-c4csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n4)n3)n2)n1
InChIInChI=1S/C32H34N6O6S4/c1-8-42-29(39)21-14-45-25(36-21)17-10-11-18(26-37-22(15-47-26)30(40)43-9-2)33-24(17)19-12-46-27(34-19)20-13-48-28(35-20)23(16(3)4)38-31(41)44-32(5,6)7/h10-16,23H,8-9H2,1-7H3,(H,38,41)/t23-/m0/s1
InChIKeyKPALXKCBOKCUDP-QHCPKHFHSA-N
MW726.93 g/mol
LogP8.15
Rot. Bonds11

About ethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate

ethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate (PubChem CID 24897575) has the molecular formula C32H34N6O6S4 and a molecular weight of 726.93 g/mol. Its IUPAC name is ethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate
PubChem CID24897575
Molecular FormulaC32H34N6O6S4
Molecular Weight726.93 g/mol
Exact Mass726.14
IUPAC Nameethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(-c3nc(C(=O)OCC)cs3)c(-c3csc(-c4csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n4)n3)n2)n1
InChIInChI=1S/C32H34N6O6S4/c1-8-42-29(39)21-14-45-25(36-21)17-10-11-18(26-37-22(15-47-26)30(40)43-9-2)33-24(17)19-12-46-27(34-19)20-13-48-28(35-20)23(16(3)4)38-31(41)44-32(5,6)7/h10-16,23H,8-9H2,1-7H3,(H,38,41)/t23-/m0/s1
InChIKeyKPALXKCBOKCUDP-QHCPKHFHSA-N
XLogP8.15
TPSA155.38 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.93
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate (CID 24897575) is ethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccc(-c3nc(C(=O)OCC)cs3)c(-c3csc(-c4csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n4)n3)n2)n1.
What is the InChIKey of ethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is KPALXKCBOKCUDP-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H34N6O6S4/c1-8-42-29(39)21-14-45-25(36-21)17-10-11-18(26-37-22(15-47-26)30(40)43-9-2)33-24(17)19-12-46-27(34-19)20-13-48-28(35-20)23(16(3)4)38-31(41)44-32(5,6)7/h10-16,23H,8-9H2,1-7H3,(H,38,41)/t23-/m0/s1.
What are the key properties of ethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 726.93 g/mol, XLogP of 8.15, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(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]-3-pyridinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 24897575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).