2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide

C49H47N15O6S2 — CID 164547229

About 2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide

2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide (PubChem CID 164547229) has the molecular formula C49H47N15O6S2 and a molecular weight of 1006.15 g/mol. Its IUPAC name is 2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
• PubChem CID: 164547229
• Molecular Formula: C49H47N15O6S2
• Molecular Weight: 1006.15 g/mol
• Exact Mass: 1005.33
• IUPAC Name: 2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide
• SMILES: COc1ncc(-c2cn3nc4c5ncc(NC(=O)CN6CC(C)(C)C6)cc5[nH]c(=O)c4c3s2)c(OCCCc2ncccc2-c2cn3nc4c5ncc(NC(=O)CN6CC(C)(C)C6)cc5[nH]c(=O)c4c3s2)n1
• InChI: InChI=1S/C49H47N15O6S2/c1-48(2)21-61(22-48)19-34(65)54-25-12-30-38(51-14-25)40-36(42(67)56-30)45-63(59-40)17-32(71-45)27-8-6-10-50-29(27)9-7-11-70-44-28(16-53-47(58-44)69-5)33-18-64-46(72-33)37-41(60-64)39-31(57-43(37)68)13-26(15-52-39)55-35(66)20-62-23-49(3,4)24-62/h6,8,10,12-18H,7,9,11,19-24H2,1-5H3,(H,54,65)(H,55,66)(H,56,67)(H,57,68)
• InChIKey: XZFSLYOTSYPJRK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 247.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.15
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?

The IUPAC name of 2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide (CID 164547229) is 2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide.

What is the SMILES notation for 2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?

The canonical SMILES for 2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide is COc1ncc(-c2cn3nc4c5ncc(NC(=O)CN6CC(C)(C)C6)cc5[nH]c(=O)c4c3s2)c(OCCCc2ncccc2-c2cn3nc4c5ncc(NC(=O)CN6CC(C)(C)C6)cc5[nH]c(=O)c4c3s2)n1.

What is the InChIKey of 2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?

The InChIKey is XZFSLYOTSYPJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47N15O6S2/c1-48(2)21-61(22-48)19-34(65)54-25-12-30-38(51-14-25)40-36(42(67)56-30)45-63(59-40)17-32(71-45)27-8-6-10-50-29(27)9-7-11-70-44-28(16-53-47(58-44)69-5)33-18-64-46(72-33)37-41(60-64)39-31(57-43(37)68)13-26(15-52-39)55-35(66)20-62-23-49(3,4)24-62/h6,8,10,12-18H,7,9,11,19-24H2,1-5H3,(H,54,65)(H,55,66)(H,56,67)(H,57,68).

What are the key properties of 2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide?

2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide has a molecular weight of 1006.15 g/mol, XLogP of 5.98, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-dimethylazetidin-1-yl)-N-[13-[2-[3-[5-[5-[[2-(3,3-dimethylazetidin-1-yl)acetyl]amino]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-13-yl]-2-methoxypyrimidin-4-yl]oxypropyl]-3-pyridinyl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaen-5-yl]acetamide is sourced from PubChem (CID 164547229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).