[(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C65H114N10O17 — CID 161466093

About [(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

[(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 161466093) has the molecular formula C65H114N10O17 and a molecular weight of 1307.68 g/mol. Its IUPAC name is [(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 161466093
• Molecular Formula: C65H114N10O17
• Molecular Weight: 1307.68 g/mol
• Exact Mass: 1306.84
• IUPAC Name: [(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(=O)CCOCCOCCOCCOCCN1NNC2=C1CCCCCC2OCC(=O)NCCCC[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OC[C@@H]1[C@@H]2CCC3=C(CC[C@@H]21)NNN3C(C)C)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)C(C)C)C(C)C
• InChI: InChI=1S/C65H114N10O17/c1-45(2)61(57(77)42-48(7)63(80)46(3)4)69-64(81)54(14-12-13-23-66-60(79)44-91-58-16-11-9-10-15-56-62(58)71-72-74(56)25-29-86-33-37-90-41-39-87-34-30-83-26-21-49(8)76)68-59(78)22-27-84-31-35-88-38-40-89-36-32-85-28-24-67-65(82)92-43-52-50-17-19-53-55(20-18-51(50)52)75(47(5)6)73-70-53/h45-48,50-52,54,58,61,70-73H,9-44H2,1-8H3,(H,66,79)(H,67,82)(H,68,78)(H,69,81)/t48-,50+,51-,52+,54-,58?,61+/m1/s1
• InChIKey: SHSYAEJEQIXGCY-BBKJLGARSA-N
• XLogP: 4.21
• TPSA: 314.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 50
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.68
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 161466093) is [(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(=O)CCOCCOCCOCCOCCN1NNC2=C1CCCCCC2OCC(=O)NCCCC[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OC[C@@H]1[C@@H]2CCC3=C(CC[C@@H]21)NNN3C(C)C)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)C(C)C)C(C)C.

What is the InChIKey of [(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is SHSYAEJEQIXGCY-BBKJLGARSA-N. The full InChI is InChI=1S/C65H114N10O17/c1-45(2)61(57(77)42-48(7)63(80)46(3)4)69-64(81)54(14-12-13-23-66-60(79)44-91-58-16-11-9-10-15-56-62(58)71-72-74(56)25-29-86-33-37-90-41-39-87-34-30-83-26-21-49(8)76)68-59(78)22-27-84-31-35-88-38-40-89-36-32-85-28-24-67-65(82)92-43-52-50-17-19-53-55(20-18-51(50)52)75(47(5)6)73-70-53/h45-48,50-52,54,58,61,70-73H,9-44H2,1-8H3,(H,66,79)(H,67,82)(H,68,78)(H,69,81)/t48-,50+,51-,52+,54-,58?,61+/m1/s1.

What are the key properties of [(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

[(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1307.68 g/mol, XLogP of 4.21, 50 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S,6R)-10-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodec-1(9)-en-5-yl]methyl N-[2-[2-[2-[2-[3-oxo-3-[[(2R)-1-oxo-6-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-1-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]hexan-2-yl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 161466093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).