methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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

C66H90BrFN12O15 — CID 142420671

About methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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 142420671) has the molecular formula C66H90BrFN12O15 and a molecular weight of 1390.42 g/mol. Its IUPAC name is methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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: 142420671
• Molecular Formula: C66H90BrFN12O15
• Molecular Weight: 1390.42 g/mol
• Exact Mass: 1388.58
• IUPAC Name: methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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(N)=O)c4cc(C#Cc5ncc(F)cn5)ccc43)[C@@H]1C2)C(=O)OC
• InChI: InChI=1S/C66H90BrFN12O15/c1-45-20-25-53(67)76-63(45)77-64(88)51-37-66(38-52(66)80(51)59(85)41-79-50-24-21-46(36-48(50)61(78-79)62(69)87)22-26-54-72-39-47(68)40-73-54)44-74-58(84)43-95-35-33-93-31-29-71-57(83)42-94-34-32-92-30-28-70-55(81)27-23-49(65(89)91-3)75-56(82)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-60(86)90-2/h20-21,24-25,36,39-40,49,51-52H,4-19,23,27-35,37-38,41-44H2,1-3H3,(H2,69,87)(H,70,81)(H,71,83)(H,74,84)(H,75,82)(H,76,77,88)/t49-,51-,52+,66-/m0/s1
• InChIKey: DBRLJXUYCJPYGQ-GYJOSTITSA-N
• XLogP: 5.20
• TPSA: 354.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 45
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1390.42
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'triple_bond', '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)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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 142420671) is methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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(N)=O)c4cc(C#Cc5ncc(F)cn5)ccc43)[C@@H]1C2)C(=O)OC.

What is the InChIKey of methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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 DBRLJXUYCJPYGQ-GYJOSTITSA-N. The full InChI is InChI=1S/C66H90BrFN12O15/c1-45-20-25-53(67)76-63(45)77-64(88)51-37-66(38-52(66)80(51)59(85)41-79-50-24-21-46(36-48(50)61(78-79)62(69)87)22-26-54-72-39-47(68)40-73-54)44-74-58(84)43-95-35-33-93-31-29-71-57(83)42-94-34-32-92-30-28-70-55(81)27-23-49(65(89)91-3)75-56(82)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-60(86)90-2/h20-21,24-25,36,39-40,49,51-52H,4-19,23,27-35,37-38,41-44H2,1-3H3,(H2,69,87)(H,70,81)(H,71,83)(H,74,84)(H,75,82)(H,76,77,88)/t49-,51-,52+,66-/m0/s1.

What are the key properties of methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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 1390.42 g/mol, XLogP of 5.20, 45 rotatable bonds, 6 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)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazol-1-yl]acetyl]-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 142420671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).