methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate

C67H96BrN11O15 — CID 142420554

About methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-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-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate (PubChem CID 142420554) has the molecular formula C67H96BrN11O15 and a molecular weight of 1375.47 g/mol. Its IUPAC name is methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-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-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
• PubChem CID: 142420554
• Molecular Formula: C67H96BrN11O15
• Molecular Weight: 1375.47 g/mol
• Exact Mass: 1373.63
• IUPAC Name: methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-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)NC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(C)c43)[C@@H]1C2)C(=O)OC
• InChI: InChI=1S/C67H96BrN11O15/c1-45-23-25-55(68)75-64(45)76-65(87)53-37-67(38-54(67)79(53)60(85)41-78-63-46(2)35-49(50-39-71-48(4)72-40-50)36-51(63)62(77-78)47(3)80)44-73-59(84)43-94-34-32-92-30-28-70-58(83)42-93-33-31-91-29-27-69-56(81)26-24-52(66(88)90-6)74-57(82)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-61(86)89-5/h23,25,35-36,39-40,52-54H,7-22,24,26-34,37-38,41-44H2,1-6H3,(H,69,81)(H,70,83)(H,73,84)(H,74,82)(H,75,76,87)/t52-,53-,54+,67-/m0/s1
• InChIKey: ZXPCCLHPQCZKFJ-AULNKUJZSA-N
• XLogP: 7.04
• TPSA: 328.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 46
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.47
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	5
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)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-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-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate (CID 142420554) is methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-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-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-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-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-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)NC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(C)c43)[C@@H]1C2)C(=O)OC.

What is the InChIKey of methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

The InChIKey is ZXPCCLHPQCZKFJ-AULNKUJZSA-N. The full InChI is InChI=1S/C67H96BrN11O15/c1-45-23-25-55(68)75-64(45)76-65(87)53-37-67(38-54(67)79(53)60(85)41-78-63-46(2)35-49(50-39-71-48(4)72-40-50)36-51(63)62(77-78)47(3)80)44-73-59(84)43-94-34-32-92-30-28-70-58(83)42-93-33-31-91-29-27-69-56(81)26-24-52(66(88)90-6)74-57(82)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-61(86)89-5/h23,25,35-36,39-40,52-54H,7-22,24,26-34,37-38,41-44H2,1-6H3,(H,69,81)(H,70,83)(H,73,84)(H,74,82)(H,75,76,87)/t52-,53-,54+,67-/m0/s1.

What are the key properties of methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-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-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-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 1375.47 g/mol, XLogP of 7.04, 46 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-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 142420554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).