methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate

C52H68N8O9S — CID 175590842

About methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate

methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate (PubChem CID 175590842) has the molecular formula C52H68N8O9S and a molecular weight of 981.23 g/mol. Its IUPAC name is methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 175590842
• Molecular Formula: C52H68N8O9S
• Molecular Weight: 981.23 g/mol
• Exact Mass: 980.48
• IUPAC Name: methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
• SMILES: CCn1c(-c2cc(N3CCN(C(=O)OCc4ccccc4)CC3)cnc2C(C)OC)c(CC(C)(C)CO)c2cc(-c3csc(CC(NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)OC)N4)n3)ccc21
• InChI: InChI=1S/C52H68N8O9S/c1-10-59-43-19-18-35(42-31-70-44(54-42)27-41(55-49(64)69-51(3,4)5)47(62)60-20-14-17-40(56-60)48(63)67-9)25-37(43)39(28-52(6,7)32-61)46(59)38-26-36(29-53-45(38)33(2)66-8)57-21-23-58(24-22-57)50(65)68-30-34-15-12-11-13-16-34/h11-13,15-16,18-19,25-26,29,31,33,40-41,56,61H,10,14,17,20-24,27-28,30,32H2,1-9H3,(H,55,64)/t33?,40-,41?/m0/s1
• InChIKey: IXYHTDPRFDFTDO-ODQJYYOISA-N
• XLogP: 7.68
• TPSA: 189.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.23
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate (CID 175590842) is methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate is CCn1c(-c2cc(N3CCN(C(=O)OCc4ccccc4)CC3)cnc2C(C)OC)c(CC(C)(C)CO)c2cc(-c3csc(CC(NC(=O)OC(C)(C)C)C(=O)N4CCC[C@@H](C(=O)OC)N4)n3)ccc21.

What is the InChIKey of methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?

The InChIKey is IXYHTDPRFDFTDO-ODQJYYOISA-N. The full InChI is InChI=1S/C52H68N8O9S/c1-10-59-43-19-18-35(42-31-70-44(54-42)27-41(55-49(64)69-51(3,4)5)47(62)60-20-14-17-40(56-60)48(63)67-9)25-37(43)39(28-52(6,7)32-61)46(59)38-26-36(29-53-45(38)33(2)66-8)57-21-23-58(24-22-57)50(65)68-30-34-15-12-11-13-16-34/h11-13,15-16,18-19,25-26,29,31,33,40-41,56,61H,10,14,17,20-24,27-28,30,32H2,1-9H3,(H,55,64)/t33?,40-,41?/m0/s1.

What are the key properties of methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?

methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate has a molecular weight of 981.23 g/mol, XLogP of 7.68, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-1-[3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-3-pyridinyl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 175590842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).