18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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

C62H90BrN11O18S — CID 142420737

About 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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 142420737) has the molecular formula C62H90BrN11O18S and a molecular weight of 1389.43 g/mol. Its IUPAC name is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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: 142420737
• Molecular Formula: C62H90BrN11O18S
• Molecular Weight: 1389.43 g/mol
• Exact Mass: 1387.54
• IUPAC Name: 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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: Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
• InChI: InChI=1S/C62H90BrN11O18S/c1-41-18-24-49(63)69-58(41)70-60(84)47-35-62(36-48(62)74(47)54(79)37-73-46-34-42(19-22-44(46)56(71-73)57(64)82)59(83)72-93(87,88)43-20-21-43)40-67-53(78)39-92-33-31-90-29-27-66-52(77)38-91-32-30-89-28-26-65-50(75)25-23-45(61(85)86)68-51(76)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-55(80)81/h18-19,22,24,34,43,45,47-48H,2-17,20-21,23,25-33,35-40H2,1H3,(H2,64,82)(H,65,75)(H,66,77)(H,67,78)(H,68,76)(H,72,83)(H,80,81)(H,85,86)(H,69,70,84)/t45-,47-,48+,62-/m0/s1
• InChIKey: JVHDFRPUODQOOJ-QFNKRHIPSA-N
• XLogP: 3.91
• TPSA: 414.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 48
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.43
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	9
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-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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 142420737) is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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 Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21.

What is the InChIKey of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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 JVHDFRPUODQOOJ-QFNKRHIPSA-N. The full InChI is InChI=1S/C62H90BrN11O18S/c1-41-18-24-49(63)69-58(41)70-60(84)47-35-62(36-48(62)74(47)54(79)37-73-46-34-42(19-22-44(46)56(71-73)57(64)82)59(83)72-93(87,88)43-20-21-43)40-67-53(78)39-92-33-31-90-29-27-66-52(77)38-91-32-30-89-28-26-65-50(75)25-23-45(61(85)86)68-51(76)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-55(80)81/h18-19,22,24,34,43,45,47-48H,2-17,20-21,23,25-33,35-40H2,1H3,(H2,64,82)(H,65,75)(H,66,77)(H,67,78)(H,68,76)(H,72,83)(H,80,81)(H,85,86)(H,69,70,84)/t45-,47-,48+,62-/m0/s1.

What are the key properties of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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 1389.43 g/mol, XLogP of 3.91, 48 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-[2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetyl]-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 142420737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).