methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate

C65H93BrN12O15 — CID 170077705

About methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate

methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate (PubChem CID 170077705) has the molecular formula C65H93BrN12O15 and a molecular weight of 1362.43 g/mol. Its IUPAC name is methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate.

Molecular Properties

• Compound Name: methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate
• PubChem CID: 170077705
• Molecular Formula: C65H93BrN12O15
• Molecular Weight: 1362.43 g/mol
• Exact Mass: 1360.61
• IUPAC Name: methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate
• SMILES: COC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ncc(-c2cc3c(C(C)=O)nn(CC(=O)N4C5C[C@]5(C)C[C@H]4C(=O)Nc4nc(Br)ccc4C)c3cn2)cn1)C(=O)OC
• InChI: InChI=1S/C65H93BrN12O15/c1-44-22-24-53(66)74-62(44)75-63(86)50-35-65(3)36-52(65)78(50)59(84)41-77-51-39-69-49(34-47(51)61(76-77)45(2)79)46-37-70-54(71-38-46)40-72-58(83)43-93-33-31-91-29-27-68-57(82)42-92-32-30-90-28-26-67-55(80)25-23-48(64(87)89-5)73-56(81)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-60(85)88-4/h22,24,34,37-39,48,50,52H,6-21,23,25-33,35-36,40-43H2,1-5H3,(H,67,80)(H,68,82)(H,72,83)(H,73,81)(H,74,75,86)/t48-,50-,52?,65-/m0/s1
• InChIKey: OLUNEIWTUWQFBW-UMXSBZLOSA-N
• XLogP: 6.34
• TPSA: 341.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 46
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.43
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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 methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate?

The IUPAC name of methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate (CID 170077705) is methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate.

What is the SMILES notation for methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate?

The canonical SMILES for methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate is COC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ncc(-c2cc3c(C(C)=O)nn(CC(=O)N4C5C[C@]5(C)C[C@H]4C(=O)Nc4nc(Br)ccc4C)c3cn2)cn1)C(=O)OC.

What is the InChIKey of methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate?

The InChIKey is OLUNEIWTUWQFBW-UMXSBZLOSA-N. The full InChI is InChI=1S/C65H93BrN12O15/c1-44-22-24-53(66)74-62(44)75-63(86)50-35-65(3)36-52(65)78(50)59(84)41-77-51-39-69-49(34-47(51)61(76-77)45(2)79)46-37-70-54(71-38-46)40-72-58(83)43-93-33-31-91-29-27-68-57(82)42-92-32-30-90-28-26-67-55(80)25-23-48(64(87)89-5)73-56(81)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-60(85)88-4/h22,24,34,37-39,48,50,52H,6-21,23,25-33,35-36,40-43H2,1-5H3,(H,67,80)(H,68,82)(H,72,83)(H,73,81)(H,74,75,86)/t48-,50-,52?,65-/m0/s1.

What are the key properties of methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate?

methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate has a molecular weight of 1362.43 g/mol, XLogP of 6.34, 46 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(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-oxooctadecanoate is sourced from PubChem (CID 170077705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).