18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid

C64H91BrN12O15 — CID 135319023

About 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid

18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 135319023) has the molecular formula C64H91BrN12O15 and a molecular weight of 1348.40 g/mol. Its IUPAC name is 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 135319023
• Molecular Formula: C64H91BrN12O15
• Molecular Weight: 1348.40 g/mol
• Exact Mass: 1346.59
• IUPAC Name: 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
• SMILES: COC(=O)[C@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ncc(-c2cc3c(C(C)=O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)ccc5C)C[C@@]5(C)C[C@@H]45)c3cn2)cn1)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C64H91BrN12O15/c1-43-21-23-52(65)73-61(43)74-62(86)49-34-64(3)35-51(64)77(49)58(83)40-76-50-38-68-48(33-46(50)60(75-76)44(2)78)45-36-69-53(70-37-45)39-71-57(82)42-92-32-30-90-28-26-67-56(81)41-91-31-29-89-27-25-66-54(79)24-22-47(63(87)88-4)72-55(80)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-59(84)85/h21,23,33,36-38,47,49,51H,5-20,22,24-32,34-35,39-42H2,1-4H3,(H,66,79)(H,67,81)(H,71,82)(H,72,80)(H,84,85)(H,73,74,86)/t47-,49-,51+,64-/m0/s1
• InChIKey: HKRFINFLBKAGBN-ZDYGHWBTSA-N
• XLogP: 6.25
• TPSA: 352.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 46
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1348.40
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid (CID 135319023) is 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid is COC(=O)[C@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ncc(-c2cc3c(C(C)=O)nn(CC(=O)N4[C@H](C(=O)Nc5nc(Br)ccc5C)C[C@@]5(C)C[C@@H]45)c3cn2)cn1)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is HKRFINFLBKAGBN-ZDYGHWBTSA-N. The full InChI is InChI=1S/C64H91BrN12O15/c1-43-21-23-52(65)73-61(43)74-62(86)49-34-64(3)35-51(64)77(49)58(83)40-76-50-38-68-48(33-46(50)60(75-76)44(2)78)45-36-69-53(70-37-45)39-71-57(82)42-92-32-30-90-28-26-67-56(81)41-91-31-29-89-27-25-66-54(79)24-22-47(63(87)88-4)72-55(80)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-59(84)85/h21,23,33,36-38,47,49,51H,5-20,22,24-32,34-35,39-42H2,1-4H3,(H,66,79)(H,67,81)(H,71,82)(H,72,80)(H,84,85)(H,73,74,86)/t47-,49-,51+,64-/m0/s1.

What are the key properties of 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?

18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 1348.40 g/mol, XLogP of 6.25, 46 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-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]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 135319023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).