(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid

C66H94BrN11O15 — CID 162533574

About (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid

(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid (PubChem CID 162533574) has the molecular formula C66H94BrN11O15 and a molecular weight of 1361.44 g/mol. Its IUPAC name is (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 162533574
• Molecular Formula: C66H94BrN11O15
• Molecular Weight: 1361.44 g/mol
• Exact Mass: 1359.61
• IUPAC Name: (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid
• SMILES: COC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ncc(-c2cc(C)c3c(c2)c(C(C)=O)nn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1)C(=O)O
• InChI: InChI=1S/C66H94BrN11O15/c1-44-22-24-53(67)74-63(44)75-64(86)51-36-66(4)37-52(66)78(51)59(84)41-77-62-45(2)34-47(35-49(62)61(76-77)46(3)79)48-38-70-54(71-39-48)40-72-58(83)43-93-33-31-91-29-27-69-57(82)42-92-32-30-90-28-26-68-55(80)25-23-50(65(87)88)73-56(81)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-60(85)89-5/h22,24,34-35,38-39,50-52H,6-21,23,25-33,36-37,40-43H2,1-5H3,(H,68,80)(H,69,82)(H,72,83)(H,73,81)(H,87,88)(H,74,75,86)/t50-,51-,52+,66-/m0/s1
• InChIKey: HKIJNLMGZMZAQO-LPTFZYTOSA-N
• XLogP: 7.17
• TPSA: 339.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 46
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1361.44
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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 (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid (CID 162533574) is (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid is COC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ncc(-c2cc(C)c3c(c2)c(C(C)=O)nn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1)C(=O)O.

What is the InChIKey of (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid?

The InChIKey is HKIJNLMGZMZAQO-LPTFZYTOSA-N. The full InChI is InChI=1S/C66H94BrN11O15/c1-44-22-24-53(67)74-63(44)75-64(86)51-36-66(4)37-52(66)78(51)59(84)41-77-62-45(2)34-47(35-49(62)61(76-77)46(3)79)48-38-70-54(71-39-48)40-72-58(83)43-93-33-31-91-29-27-69-57(82)42-92-32-30-90-28-26-68-55(80)25-23-50(65(87)88)73-56(81)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-60(85)89-5/h22,24,34-35,38-39,50-52H,6-21,23,25-33,36-37,40-43H2,1-5H3,(H,68,80)(H,69,82)(H,72,83)(H,73,81)(H,87,88)(H,74,75,86)/t50-,51-,52+,66-/m0/s1.

What are the key properties of (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid?

(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid has a molecular weight of 1361.44 g/mol, XLogP of 7.17, 46 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 162533574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).