18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid

C67H99BrN10O17 — CID 146404865

About 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid

18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 146404865) has the molecular formula C67H99BrN10O17 and a molecular weight of 1396.49 g/mol. Its IUPAC name is 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 146404865
• Molecular Formula: C67H99BrN10O17
• Molecular Weight: 1396.49 g/mol
• Exact Mass: 1394.64
• IUPAC Name: 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)OC(C)(C)C)C[C@@H]23)c2ccc(OC(=O)NC3CC3)cc12
• InChI: InChI=1S/C67H99BrN10O17/c1-45-22-28-54(68)74-62(45)75-63(87)52-39-67(40-53(67)78(52)59(84)41-77-51-27-25-48(94-65(89)72-47-23-24-47)38-49(51)61(76-77)46(2)79)44-71-58(83)43-93-37-35-91-33-31-70-57(82)42-92-36-34-90-32-30-69-55(80)29-26-50(64(88)95-66(3,4)5)73-56(81)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-60(85)86/h22,25,27-28,38,47,50,52-53H,6-21,23-24,26,29-37,39-44H2,1-5H3,(H,69,80)(H,70,82)(H,71,83)(H,72,89)(H,73,81)(H,85,86)(H,74,75,87)/t50-,52-,53+,67-/m0/s1
• InChIKey: QMSZZWXUMCWIHR-QTIHEIRQSA-N
• XLogP: 7.30
• TPSA: 352.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 47
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1396.49
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	7
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 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid (CID 146404865) is 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)OC(C)(C)C)C[C@@H]23)c2ccc(OC(=O)NC3CC3)cc12.

What is the InChIKey of 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is QMSZZWXUMCWIHR-QTIHEIRQSA-N. The full InChI is InChI=1S/C67H99BrN10O17/c1-45-22-28-54(68)74-62(45)75-63(87)52-39-67(40-53(67)78(52)59(84)41-77-51-27-25-48(94-65(89)72-47-23-24-47)38-49(51)61(76-77)46(2)79)44-71-58(83)43-93-37-35-91-33-31-70-57(82)42-92-36-34-90-32-30-69-55(80)29-26-50(64(88)95-66(3,4)5)73-56(81)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-60(85)86/h22,25,27-28,38,47,50,52-53H,6-21,23-24,26,29-37,39-44H2,1-5H3,(H,69,80)(H,70,82)(H,71,83)(H,72,89)(H,73,81)(H,85,86)(H,74,75,87)/t50-,52-,53+,67-/m0/s1.

What are the key properties of 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid?

18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 1396.49 g/mol, XLogP of 7.30, 47 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)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-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 146404865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).