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

C66H92BrN9O15 — CID 159063173

About 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid (PubChem CID 159063173) has the molecular formula C66H92BrN9O15 and a molecular weight of 1331.41 g/mol. Its IUPAC name is 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 159063173
• Molecular Formula: C66H92BrN9O15
• Molecular Weight: 1331.41 g/mol
• Exact Mass: 1329.59
• IUPAC Name: 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)cc(-c3cnc(CCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)nc3)cc12
• InChI: InChI=1S/C66H92BrN9O15/c1-44-22-26-55(67)72-64(44)73-65(85)63-52-37-48(52)40-75(63)59(82)41-76-62-45(2)35-47(36-53(62)61(74-76)46(3)77)49-38-69-56(70-39-49)27-24-51(79)42-90-33-32-89-30-28-68-58(81)43-91-34-31-88-29-18-19-50(78)23-25-54(66(86)87)71-57(80)20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-60(83)84/h22,26,35-36,38-39,48,52,54,63H,4-21,23-25,27-34,37,40-43H2,1-3H3,(H,68,81)(H,71,80)(H,83,84)(H,86,87)(H,72,73,85)/t48-,52-,54+,63+/m1/s1
• InChIKey: HWUBWTMSTDNBQZ-KDCVJLNESA-N
• XLogP: 8.67
• TPSA: 326.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 48
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.41
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	5
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 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid (CID 159063173) is 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)cc(-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,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The InChIKey is HWUBWTMSTDNBQZ-KDCVJLNESA-N. The full InChI is InChI=1S/C66H92BrN9O15/c1-44-22-26-55(67)72-64(44)73-65(85)63-52-37-48(52)40-75(63)59(82)41-76-62-45(2)35-47(36-53(62)61(74-76)46(3)77)49-38-69-56(70-39-49)27-24-51(79)42-90-33-32-89-30-28-68-58(81)43-91-34-31-88-29-18-19-50(78)23-25-54(66(86)87)71-57(80)20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-60(83)84/h22,26,35-36,38-39,48,52,54,63H,4-21,23-25,27-34,37,40-43H2,1-3H3,(H,68,81)(H,71,80)(H,83,84)(H,86,87)(H,72,73,85)/t48-,52-,54+,63+/m1/s1.

What are the key properties of 18-[[(1S)-7-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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 1331.41 g/mol, XLogP of 8.67, 48 rotatable bonds, 5 hydrogen bond donors, and 18 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,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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 159063173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).