2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid

C45H66N8O7S — CID 176875028

About 2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid

2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid (PubChem CID 176875028) has the molecular formula C45H66N8O7S and a molecular weight of 863.14 g/mol. Its IUPAC name is 2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid
• PubChem CID: 176875028
• Molecular Formula: C45H66N8O7S
• Molecular Weight: 863.14 g/mol
• Exact Mass: 862.48
• IUPAC Name: 2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid
• SMILES: CCn1c(C2C=C(N3CCN(C)CC3)CN[C@@H]2[C@H](C)OC)c(CC(C)(C)CO)c2cc(-c3csc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4NC(C(=O)O)C5CC4C5)n3)ccc21
• InChI: InChI=1S/C45H66N8O7S/c1-10-52-36-12-11-27(35-24-61-37(47-35)21-34(48-43(58)60-44(3,4)5)41(55)53-29-17-28(18-29)39(49-53)42(56)57)19-31(36)33(22-45(6,7)25-54)40(52)32-20-30(23-46-38(32)26(2)59-9)51-15-13-50(8)14-16-51/h11-12,19-20,24,26,28-29,32,34,38-39,46,49,54H,10,13-18,21-23,25H2,1-9H3,(H,48,58)(H,56,57)/t26-,28?,29?,32?,34-,38+,39?/m0/s1
• InChIKey: WYINCCZTIQFPBO-OITHPHFUSA-N
• XLogP: 4.58
• TPSA: 173.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.14
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid?

The IUPAC name of 2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid (CID 176875028) is 2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid.

What is the SMILES notation for 2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid?

The canonical SMILES for 2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid is CCn1c(C2C=C(N3CCN(C)CC3)CN[C@@H]2[C@H](C)OC)c(CC(C)(C)CO)c2cc(-c3csc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N4NC(C(=O)O)C5CC4C5)n3)ccc21.

What is the InChIKey of 2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid?

The InChIKey is WYINCCZTIQFPBO-OITHPHFUSA-N. The full InChI is InChI=1S/C45H66N8O7S/c1-10-52-36-12-11-27(35-24-61-37(47-35)21-34(48-43(58)60-44(3,4)5)41(55)53-29-17-28(18-29)39(49-53)42(56)57)19-31(36)33(22-45(6,7)25-54)40(52)32-20-30(23-46-38(32)26(2)59-9)51-15-13-50(8)14-16-51/h11-12,19-20,24,26,28-29,32,34,38-39,46,49,54H,10,13-18,21-23,25H2,1-9H3,(H,48,58)(H,56,57)/t26-,28?,29?,32?,34-,38+,39?/m0/s1.

What are the key properties of 2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid?

2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid has a molecular weight of 863.14 g/mol, XLogP of 4.58, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[(2S)-2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-1,2,3,6-tetrahydropyridin-3-yl]indol-5-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-diazabicyclo[3.1.1]heptane-4-carboxylic acid is sourced from PubChem (CID 176875028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).