18-[[(1S)-4-[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-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

C63H91BrN10O17 — CID 146404934

About 18-[[(1S)-4-[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-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-4-[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-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 146404934) has the molecular formula C63H91BrN10O17 and a molecular weight of 1340.38 g/mol. Its IUPAC name is 18-[[(1S)-4-[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-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-4-[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-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 146404934
• Molecular Formula: C63H91BrN10O17
• Molecular Weight: 1340.38 g/mol
• Exact Mass: 1338.57
• IUPAC Name: 18-[[(1S)-4-[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-carboxy-4-oxobutyl]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)O)C[C@@H]23)c2ccc(OC(=O)NC3CC3)cc12
• InChI: InChI=1S/C63H91BrN10O17/c1-42-19-25-51(64)70-59(42)71-60(83)49-36-63(37-50(63)74(49)56(80)38-73-48-24-22-45(91-62(86)68-44-20-21-44)35-46(48)58(72-73)43(2)75)41-67-55(79)40-90-34-32-88-30-28-66-54(78)39-89-33-31-87-29-27-65-52(76)26-23-47(61(84)85)69-53(77)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-57(81)82/h19,22,24-25,35,44,47,49-50H,3-18,20-21,23,26-34,36-41H2,1-2H3,(H,65,76)(H,66,78)(H,67,79)(H,68,86)(H,69,77)(H,81,82)(H,84,85)(H,70,71,83)/t47-,49-,50+,63-/m0/s1
• InChIKey: IVSRRNVXEICZHO-VTTJXKAHSA-N
• XLogP: 6.04
• TPSA: 363.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 47
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1340.38
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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-[[(1S)-4-[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-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-4-[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-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 146404934) is 18-[[(1S)-4-[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-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-4-[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-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-4-[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-carboxy-4-oxobutyl]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)O)C[C@@H]23)c2ccc(OC(=O)NC3CC3)cc12.

What is the InChIKey of 18-[[(1S)-4-[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-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is IVSRRNVXEICZHO-VTTJXKAHSA-N. The full InChI is InChI=1S/C63H91BrN10O17/c1-42-19-25-51(64)70-59(42)71-60(83)49-36-63(37-50(63)74(49)56(80)38-73-48-24-22-45(91-62(86)68-44-20-21-44)35-46(48)58(72-73)43(2)75)41-67-55(79)40-90-34-32-88-30-28-66-54(78)39-89-33-31-87-29-27-65-52(76)26-23-47(61(84)85)69-53(77)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-57(81)82/h19,22,24-25,35,44,47,49-50H,3-18,20-21,23,26-34,36-41H2,1-2H3,(H,65,76)(H,66,78)(H,67,79)(H,68,86)(H,69,77)(H,81,82)(H,84,85)(H,70,71,83)/t47-,49-,50+,63-/m0/s1.

What are the key properties of 18-[[(1S)-4-[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-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-4-[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-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1340.38 g/mol, XLogP of 6.04, 47 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-4-[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-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 146404934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).