18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

C64H86BrFN12O15 — CID 135319149

About 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 135319149) has the molecular formula C64H86BrFN12O15 and a molecular weight of 1362.36 g/mol. Its IUPAC name is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 135319149
• Molecular Formula: C64H86BrFN12O15
• Molecular Weight: 1362.36 g/mol
• Exact Mass: 1360.55
• IUPAC Name: 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2cc(C#Cc3ncc(F)cn3)ccc21
• InChI: InChI=1S/C64H86BrFN12O15/c1-43-18-23-51(65)74-61(43)75-62(87)49-35-64(36-50(64)78(49)57(83)39-77-48-22-19-44(34-46(48)59(76-77)60(67)86)20-24-52-70-37-45(66)38-71-52)42-72-56(82)41-93-33-31-91-29-27-69-55(81)40-92-32-30-90-28-26-68-53(79)25-21-47(63(88)89)73-54(80)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-58(84)85/h18-19,22-23,34,37-38,47,49-50H,2-17,21,25-33,35-36,39-42H2,1H3,(H2,67,86)(H,68,79)(H,69,81)(H,72,82)(H,73,80)(H,84,85)(H,88,89)(H,74,75,87)/t47-,49-,50+,64-/m0/s1
• InChIKey: LFUUQKXMFAVLGJ-MKFSEVKGSA-N
• XLogP: 5.02
• TPSA: 376.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 45
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1362.36
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 135319149) is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2cc(C#Cc3ncc(F)cn3)ccc21.

What is the InChIKey of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is LFUUQKXMFAVLGJ-MKFSEVKGSA-N. The full InChI is InChI=1S/C64H86BrFN12O15/c1-43-18-23-51(65)74-61(43)75-62(87)49-35-64(36-50(64)78(49)57(83)39-77-48-22-19-44(34-46(48)59(76-77)60(67)86)20-24-52-70-37-45(66)38-71-52)42-72-56(82)41-93-33-31-91-29-27-69-55(81)40-92-32-30-90-28-26-68-53(79)25-21-47(63(88)89)73-54(80)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-58(84)85/h18-19,22-23,34,37-38,47,49-50H,2-17,21,25-33,35-36,39-42H2,1H3,(H2,67,86)(H,68,79)(H,69,81)(H,72,82)(H,73,80)(H,84,85)(H,88,89)(H,74,75,87)/t47-,49-,50+,64-/m0/s1.

What are the key properties of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1362.36 g/mol, XLogP of 5.02, 45 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 135319149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).