18-[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]-18-oxooctadecanoic acid

C58H84BrN9O14 — CID 142420649

IUPAC18-[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]-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)CCCCCCCCCCCCCCCCC(=O)O)C[C@@H]23)c2ccc(OC(=O)NC3CC3)cc12
InChIInChI=1S/C58H84BrN9O14/c1-40-19-24-48(59)64-55(40)65-56(76)46-34-58(35-47(58)68(46)52(73)36-67-45-23-22-43(82-57(77)63-42-20-21-42)33-44(45)54(66-67)41(2)69)39-62-51(72)38-81-32-30-79-28-26-61-50(71)37-80-31-29-78-27-25-60-49(70)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-53(74)75/h19,22-24,33,42,46-47H,3-18,20-21,25-32,34-39H2,1-2H3,(H,60,70)(H,61,71)(H,62,72)(H,63,77)(H,74,75)(H,64,65,76)/t46-,47+,58-/m0/s1
InChIKeyVSRMUFGQGIVBGG-HYBYXHJBSA-N
MW1211.26 g/mol
LogP6.70
Rot. Bonds42

About 18-[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]-18-oxooctadecanoic acid

18-[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]-18-oxooctadecanoic acid (PubChem CID 142420649) has the molecular formula C58H84BrN9O14 and a molecular weight of 1211.26 g/mol. Its IUPAC name is 18-[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]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[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]-18-oxooctadecanoic acid
PubChem CID142420649
Molecular FormulaC58H84BrN9O14
Molecular Weight1211.26 g/mol
Exact Mass1209.53
IUPAC Name18-[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]-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)CCCCCCCCCCCCCCCCC(=O)O)C[C@@H]23)c2ccc(OC(=O)NC3CC3)cc12
InChIInChI=1S/C58H84BrN9O14/c1-40-19-24-48(59)64-55(40)65-56(76)46-34-58(35-47(58)68(46)52(73)36-67-45-23-22-43(82-57(77)63-42-20-21-42)33-44(45)54(66-67)41(2)69)39-62-51(72)38-81-32-30-79-28-26-61-50(71)37-80-31-29-78-27-25-60-49(70)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-53(74)75/h19,22-24,33,42,46-47H,3-18,20-21,25-32,34-39H2,1-2H3,(H,60,70)(H,61,71)(H,62,72)(H,63,77)(H,74,75)(H,64,65,76)/t46-,47+,58-/m0/s1
InChIKeyVSRMUFGQGIVBGG-HYBYXHJBSA-N
XLogP6.70
TPSA297.04 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds42
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001211.26
LogP ≤ 56.70
H-Bond Donors ≤ 56
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-[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]-18-oxooctadecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[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]-18-oxooctadecanoic acid?
The IUPAC name of 18-[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]-18-oxooctadecanoic acid (CID 142420649) is 18-[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]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[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]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[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]-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)CCCCCCCCCCCCCCCCC(=O)O)C[C@@H]23)c2ccc(OC(=O)NC3CC3)cc12.
What is the InChIKey of 18-[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]-18-oxooctadecanoic acid?
The InChIKey is VSRMUFGQGIVBGG-HYBYXHJBSA-N. The full InChI is InChI=1S/C58H84BrN9O14/c1-40-19-24-48(59)64-55(40)65-56(76)46-34-58(35-47(58)68(46)52(73)36-67-45-23-22-43(82-57(77)63-42-20-21-42)33-44(45)54(66-67)41(2)69)39-62-51(72)38-81-32-30-79-28-26-61-50(71)37-80-31-29-78-27-25-60-49(70)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-53(74)75/h19,22-24,33,42,46-47H,3-18,20-21,25-32,34-39H2,1-2H3,(H,60,70)(H,61,71)(H,62,72)(H,63,77)(H,74,75)(H,64,65,76)/t46-,47+,58-/m0/s1.
What are the key properties of 18-[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]-18-oxooctadecanoic acid?
18-[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]-18-oxooctadecanoic acid has a molecular weight of 1211.26 g/mol, XLogP of 6.70, 42 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[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]-18-oxooctadecanoic acid is sourced from PubChem (CID 142420649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).