methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate

C62H91BrN8O15 — CID 159447896

About methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate

methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate (PubChem CID 159447896) has the molecular formula C62H91BrN8O15 and a molecular weight of 1268.35 g/mol. Its IUPAC name is methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate.

Molecular Properties

• Compound Name: methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
• PubChem CID: 159447896
• Molecular Formula: C62H91BrN8O15
• Molecular Weight: 1268.35 g/mol
• Exact Mass: 1266.58
• IUPAC Name: methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
• SMILES: COC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4ccccc43)[C@@H]1C2)C(=O)OC
• InChI: InChI=1S/C62H91BrN8O15/c1-44-27-29-52(63)67-59(44)68-60(79)50-38-62(39-51(62)71(50)56(77)40-70-49-24-20-19-23-47(49)58(69-70)45(2)72)43-65-55(76)42-86-37-34-83-32-21-22-46(73)41-85-36-35-84-33-31-64-53(74)30-28-48(61(80)82-4)66-54(75)25-17-15-13-11-9-7-5-6-8-10-12-14-16-18-26-57(78)81-3/h19-20,23-24,27,29,48,50-51H,5-18,21-22,25-26,28,30-43H2,1-4H3,(H,64,74)(H,65,76)(H,66,75)(H,67,68,79)/t48-,50-,51+,62-/m0/s1
• InChIKey: AYCXCTJDVCRIMZ-VMIYHPPOSA-N
• XLogP: 7.20
• TPSA: 291.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 46
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.35
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

The IUPAC name of methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate (CID 159447896) is methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate.

What is the SMILES notation for methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

The canonical SMILES for methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate is COC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4ccccc43)[C@@H]1C2)C(=O)OC.

What is the InChIKey of methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

The InChIKey is AYCXCTJDVCRIMZ-VMIYHPPOSA-N. The full InChI is InChI=1S/C62H91BrN8O15/c1-44-27-29-52(63)67-59(44)68-60(79)50-38-62(39-51(62)71(50)56(77)40-70-49-24-20-19-23-47(49)58(69-70)45(2)72)43-65-55(76)42-86-37-34-83-32-21-22-46(73)41-85-36-35-84-33-31-64-53(74)30-28-48(61(80)82-4)66-54(75)25-17-15-13-11-9-7-5-6-8-10-12-14-16-18-26-57(78)81-3/h19-20,23-24,27,29,48,50-51H,5-18,21-22,25-26,28,30-43H2,1-4H3,(H,64,74)(H,65,76)(H,66,75)(H,67,68,79)/t48-,50-,51+,62-/m0/s1.

What are the key properties of methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate has a molecular weight of 1268.35 g/mol, XLogP of 7.20, 46 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 18-[[(2S)-5-[2-[2-[5-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate is sourced from PubChem (CID 159447896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).