methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate

C68H96BrN9O15 — CID 159063174

About methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate

methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate (PubChem CID 159063174) has the molecular formula C68H96BrN9O15 and a molecular weight of 1359.47 g/mol. Its IUPAC name is methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate.

Molecular Properties

• Compound Name: methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate
• PubChem CID: 159063174
• Molecular Formula: C68H96BrN9O15
• Molecular Weight: 1359.47 g/mol
• Exact Mass: 1357.62
• IUPAC Name: methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate
• SMILES: COC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)CCc1ncc(-c2cc(C)c3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)cn1)C(=O)OC
• InChI: InChI=1S/C68H96BrN9O15/c1-46-24-28-57(69)74-66(46)75-67(86)65-54-39-50(54)42-77(65)61(84)43-78-64-47(2)37-49(38-55(64)63(76-78)48(3)79)51-40-71-58(72-41-51)29-26-53(81)44-92-35-34-91-32-30-70-60(83)45-93-36-33-90-31-20-21-52(80)25-27-56(68(87)89-5)73-59(82)22-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23-62(85)88-4/h24,28,37-38,40-41,50,54,56,65H,6-23,25-27,29-36,39,42-45H2,1-5H3,(H,70,83)(H,73,82)(H,74,75,86)/t50-,54-,56+,65+/m1/s1
• InChIKey: HAOXTZAZHQWANC-YJNHGCBRSA-N
• XLogP: 8.84
• TPSA: 304.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 48
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.47
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
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 methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate?

The IUPAC name of methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate (CID 159063174) is methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate.

What is the SMILES notation for methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate?

The canonical SMILES for methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate is COC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)CCc1ncc(-c2cc(C)c3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)cn1)C(=O)OC.

What is the InChIKey of methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate?

The InChIKey is HAOXTZAZHQWANC-YJNHGCBRSA-N. The full InChI is InChI=1S/C68H96BrN9O15/c1-46-24-28-57(69)74-66(46)75-67(86)65-54-39-50(54)42-77(65)61(84)43-78-64-47(2)37-49(38-55(64)63(76-78)48(3)79)51-40-71-58(72-41-51)29-26-53(81)44-92-35-34-91-32-30-70-60(83)45-93-36-33-90-31-20-21-52(80)25-27-56(68(87)89-5)73-59(82)22-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23-62(85)88-4/h24,28,37-38,40-41,50,54,56,65H,6-23,25-27,29-36,39,42-45H2,1-5H3,(H,70,83)(H,73,82)(H,74,75,86)/t50-,54-,56+,65+/m1/s1.

What are the key properties of methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate?

methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate has a molecular weight of 1359.47 g/mol, XLogP of 8.84, 48 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 18-[[(2S)-8-[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-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoate is sourced from PubChem (CID 159063174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).