18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid

C65H90BrFN10O15 — CID 160584963

About 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid (PubChem CID 160584963) has the molecular formula C65H90BrFN10O15 and a molecular weight of 1350.39 g/mol. Its IUPAC name is 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 160584963
• Molecular Formula: C65H90BrFN10O15
• Molecular Weight: 1350.39 g/mol
• Exact Mass: 1348.58
• IUPAC Name: 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(CCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)nc3)cc12
• InChI: InChI=1S/C65H90BrFN10O15/c1-43-33-49(67)61(66)73-62(43)74-63(86)52-35-65(3)36-54(65)77(52)58(83)40-76-53-39-69-51(34-48(53)60(75-76)44(2)78)45-37-70-55(71-38-45)25-23-47(80)41-91-31-30-90-28-26-68-57(82)42-92-32-29-89-27-18-19-46(79)22-24-50(64(87)88)72-56(81)20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-59(84)85/h33-34,37-39,50,52,54H,4-32,35-36,40-42H2,1-3H3,(H,68,82)(H,72,81)(H,84,85)(H,87,88)(H,73,74,86)/t50-,52-,54+,65-/m0/s1
• InChIKey: AHNLVULZBMUWHK-CWARMDPZSA-N
• XLogP: 8.42
• TPSA: 339.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 48
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.39
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid (CID 160584963) is 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C)C[C@@]3(C)C[C@@H]23)c2cnc(-c3cnc(CCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)nc3)cc12.

What is the InChIKey of 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The InChIKey is AHNLVULZBMUWHK-CWARMDPZSA-N. The full InChI is InChI=1S/C65H90BrFN10O15/c1-43-33-49(67)61(66)73-62(43)74-63(86)52-35-65(3)36-54(65)77(52)58(83)40-76-53-39-69-51(34-48(53)60(75-76)44(2)78)45-37-70-55(71-38-45)25-23-47(80)41-91-31-30-90-28-26-68-57(82)42-92-32-29-89-27-18-19-46(79)22-24-50(64(87)88)72-56(81)20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-59(84)85/h33-34,37-39,50,52,54H,4-32,35-36,40-42H2,1-3H3,(H,68,82)(H,72,81)(H,84,85)(H,87,88)(H,73,74,86)/t50-,52-,54+,65-/m0/s1.

What are the key properties of 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1350.39 g/mol, XLogP of 8.42, 48 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-5-fluoro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 160584963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).