18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-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

C59H86BrN9O15 — CID 142420696

IUPAC18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-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
SMILESCC(=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)c2ccccc12
InChIInChI=1S/C59H86BrN9O15/c1-41-23-25-48(60)65-56(41)66-57(78)46-35-59(36-47(59)69(46)53(75)37-68-45-20-18-17-19-43(45)55(67-68)42(2)70)40-63-52(74)39-84-34-32-82-30-28-62-51(73)38-83-33-31-81-29-27-61-49(71)26-24-44(58(79)80)64-50(72)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-54(76)77/h17-20,23,25,44,46-47H,3-16,21-22,24,26-40H2,1-2H3,(H,61,71)(H,62,73)(H,63,74)(H,64,72)(H,76,77)(H,79,80)(H,65,66,78)/t44-,46-,47+,59-/m0/s1
InChIKeyZKODDGASJODPLU-WVENIFKRSA-N
MW1241.29 g/mol
LogP5.79
Rot. Bonds45

About 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-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-acetylindazol-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 142420696) has the molecular formula C59H86BrN9O15 and a molecular weight of 1241.29 g/mol. Its IUPAC name is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-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 Name18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-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 CID142420696
Molecular FormulaC59H86BrN9O15
Molecular Weight1241.29 g/mol
Exact Mass1239.54
IUPAC Name18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-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
SMILESCC(=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)c2ccccc12
InChIInChI=1S/C59H86BrN9O15/c1-41-23-25-48(60)65-56(41)66-57(78)46-35-59(36-47(59)69(46)53(75)37-68-45-20-18-17-19-43(45)55(67-68)42(2)70)40-63-52(74)39-84-34-32-82-30-28-62-51(73)38-83-33-31-81-29-27-61-49(71)26-24-44(58(79)80)64-50(72)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-54(76)77/h17-20,23,25,44,46-47H,3-16,21-22,24,26-40H2,1-2H3,(H,61,71)(H,62,73)(H,63,74)(H,64,72)(H,76,77)(H,79,80)(H,65,66,78)/t44-,46-,47+,59-/m0/s1
InChIKeyZKODDGASJODPLU-WVENIFKRSA-N
XLogP5.79
TPSA325.11 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001241.29
LogP ≤ 55.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-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-acetylindazol-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 142420696) is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-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-acetylindazol-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-acetylindazol-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)c2ccccc12.
What is the InChIKey of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-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 ZKODDGASJODPLU-WVENIFKRSA-N. The full InChI is InChI=1S/C59H86BrN9O15/c1-41-23-25-48(60)65-56(41)66-57(78)46-35-59(36-47(59)69(46)53(75)37-68-45-20-18-17-19-43(45)55(67-68)42(2)70)40-63-52(74)39-84-34-32-82-30-28-62-51(73)38-83-33-31-81-29-27-61-49(71)26-24-44(58(79)80)64-50(72)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-54(76)77/h17-20,23,25,44,46-47H,3-16,21-22,24,26-40H2,1-2H3,(H,61,71)(H,62,73)(H,63,74)(H,64,72)(H,76,77)(H,79,80)(H,65,66,78)/t44-,46-,47+,59-/m0/s1.
What are the key properties of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-(3-acetylindazol-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-acetylindazol-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 1241.29 g/mol, XLogP of 5.79, 45 rotatable bonds, 7 hydrogen bond donors, and 16 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-acetylindazol-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 142420696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).