[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate

C75H118N8O20 — CID 161116759

About [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate (PubChem CID 161116759) has the molecular formula C75H118N8O20 and a molecular weight of 1451.80 g/mol. Its IUPAC name is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate
• PubChem CID: 161116759
• Molecular Formula: C75H118N8O20
• Molecular Weight: 1451.80 g/mol
• Exact Mass: 1450.85
• IUPAC Name: [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate
• SMILES: CC(=O)CCOCCOCCOCCOCCn1nnc2c1CCCCCC2OCC(=O)NCCCC[C@@H](CC(=O)CCOCCOCCOCCOCCCC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C75H118N8O20/c1-54(2)70(66(86)50-59(18-15-31-78-75(76)92)72(89)79-60-26-24-57(25-27-60)51-103-74(91)55(3)4)80-73(90)58(49-61(85)29-35-95-39-43-99-46-45-97-41-37-93-33-16-23-69(88)102-52-64-62-19-9-6-7-10-20-63(62)64)17-13-14-30-77-68(87)53-101-67-22-12-8-11-21-65-71(67)81-82-83(65)32-36-96-40-44-100-48-47-98-42-38-94-34-28-56(5)84/h24-27,54-55,58-59,62-64,67,70H,8-23,28-53H2,1-5H3,(H,77,87)(H,79,89)(H,80,90)(H3,76,78,92)/t58-,59+,62-,63+,64?,67?,70-/m0/s1
• InChIKey: GYEIMEQKDKQKGU-FTHNFBARSA-N
• XLogP: 7.08
• TPSA: 360.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 58
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.80
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate?

The IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate (CID 161116759) is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate.

What is the SMILES notation for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate?

The canonical SMILES for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate is CC(=O)CCOCCOCCOCCOCCn1nnc2c1CCCCCC2OCC(=O)NCCCC[C@@H](CC(=O)CCOCCOCCOCCOCCCC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C.

What is the InChIKey of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate?

The InChIKey is GYEIMEQKDKQKGU-FTHNFBARSA-N. The full InChI is InChI=1S/C75H118N8O20/c1-54(2)70(66(86)50-59(18-15-31-78-75(76)92)72(89)79-60-26-24-57(25-27-60)51-103-74(91)55(3)4)80-73(90)58(49-61(85)29-35-95-39-43-99-46-45-97-41-37-93-33-16-23-69(88)102-52-64-62-19-9-6-7-10-20-63(62)64)17-13-14-30-77-68(87)53-101-67-22-12-8-11-21-65-71(67)81-82-83(65)32-36-96-40-44-100-48-47-98-42-38-94-34-28-56(5)84/h24-27,54-55,58-59,62-64,67,70H,8-23,28-53H2,1-5H3,(H,77,87)(H,79,89)(H,80,90)(H3,76,78,92)/t58-,59+,62-,63+,64?,67?,70-/m0/s1.

What are the key properties of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate?

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate has a molecular weight of 1451.80 g/mol, XLogP of 7.08, 58 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-2-methyl-6-[[4-(2-methylpropanoyloxymethyl)phenyl]carbamoyl]-4-oxononan-3-yl]carbamoyl]-3-oxo-9-[[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]nonoxy]ethoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 161116759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).