methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate

C45H61N7O8S — CID 176722669

About methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate

methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate (PubChem CID 176722669) has the molecular formula C45H61N7O8S and a molecular weight of 860.09 g/mol. Its IUPAC name is methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 176722669
• Molecular Formula: C45H61N7O8S
• Molecular Weight: 860.09 g/mol
• Exact Mass: 859.43
• IUPAC Name: methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2nc(-c3cc4c5c(c3)c(CC(C)(C)CO)c(-c3cc(N6CCOCC6)cnc3[C@H](C)OC)n5CCC4)cs2)NC(=O)OC(C)(C)C)N1
• InChI: InChI=1S/C45H61N7O8S/c1-27(57-7)38-32(21-30(24-46-38)50-15-17-59-18-16-50)40-33(23-45(5,6)26-53)31-20-29(19-28-11-9-13-51(40)39(28)31)36-25-61-37(47-36)22-35(48-43(56)60-44(2,3)4)41(54)52-14-10-12-34(49-52)42(55)58-8/h19-21,24-25,27,34-35,49,53H,9-18,22-23,26H2,1-8H3,(H,48,56)/t27-,34-,35-/m0/s1
• InChIKey: VNDMLEXSWOUEGB-QGLCMICJSA-N
• XLogP: 5.98
• TPSA: 169.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.09
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate (CID 176722669) is methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-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-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate is COC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2nc(-c3cc4c5c(c3)c(CC(C)(C)CO)c(-c3cc(N6CCOCC6)cnc3[C@H](C)OC)n5CCC4)cs2)NC(=O)OC(C)(C)C)N1.

What is the InChIKey of methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?

The InChIKey is VNDMLEXSWOUEGB-QGLCMICJSA-N. The full InChI is InChI=1S/C45H61N7O8S/c1-27(57-7)38-32(21-30(24-46-38)50-15-17-59-18-16-50)40-33(23-45(5,6)26-53)31-20-29(19-28-11-9-13-51(40)39(28)31)36-25-61-37(47-36)22-35(48-43(56)60-44(2,3)4)41(54)52-14-10-12-34(49-52)42(55)58-8/h19-21,24-25,27,34-35,49,53H,9-18,22-23,26H2,1-8H3,(H,48,56)/t27-,34-,35-/m0/s1.

What are the key properties of methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate?

methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate has a molecular weight of 860.09 g/mol, XLogP of 5.98, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 176722669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).