tert-butyl 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-oxooctadecanoate

C62H92BrN9O14 — CID 142420754

IUPACtert-butyl 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-oxooctadecanoate
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)C[C@@H]23)c2ccc(OC(=O)NC3CC3)cc12
InChIInChI=1S/C62H92BrN9O14/c1-43-22-27-51(63)68-58(43)69-59(79)49-37-62(38-50(62)72(49)55(77)39-71-48-26-25-46(85-60(80)67-45-23-24-45)36-47(48)57(70-71)44(2)73)42-66-54(76)41-84-35-33-82-31-29-65-53(75)40-83-34-32-81-30-28-64-52(74)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-56(78)86-61(3,4)5/h22,25-27,36,45,49-50H,6-21,23-24,28-35,37-42H2,1-5H3,(H,64,74)(H,65,75)(H,66,76)(H,67,80)(H,68,69,79)/t49-,50+,62-/m0/s1
InChIKeyUESOVTIFYJUQQS-LCNMNAJOSA-N
MW1267.37 g/mol
LogP7.95
Rot. Bonds42

About tert-butyl 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-oxooctadecanoate

tert-butyl 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-oxooctadecanoate (PubChem CID 142420754) has the molecular formula C62H92BrN9O14 and a molecular weight of 1267.37 g/mol. Its IUPAC name is tert-butyl 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-oxooctadecanoate.

Molecular Properties

Compound Nametert-butyl 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-oxooctadecanoate
PubChem CID142420754
Molecular FormulaC62H92BrN9O14
Molecular Weight1267.37 g/mol
Exact Mass1265.59
IUPAC Nametert-butyl 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-oxooctadecanoate
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)C[C@@H]23)c2ccc(OC(=O)NC3CC3)cc12
InChIInChI=1S/C62H92BrN9O14/c1-43-22-27-51(63)68-58(43)69-59(79)49-37-62(38-50(62)72(49)55(77)39-71-48-26-25-46(85-60(80)67-45-23-24-45)36-47(48)57(70-71)44(2)73)42-66-54(76)41-84-35-33-82-31-29-65-53(75)40-83-34-32-81-30-28-64-52(74)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-56(78)86-61(3,4)5/h22,25-27,36,45,49-50H,6-21,23-24,28-35,37-42H2,1-5H3,(H,64,74)(H,65,75)(H,66,76)(H,67,80)(H,68,69,79)/t49-,50+,62-/m0/s1
InChIKeyUESOVTIFYJUQQS-LCNMNAJOSA-N
XLogP7.95
TPSA286.04 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.37
LogP ≤ 57.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl 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-oxooctadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-oxooctadecanoate?
The IUPAC name of tert-butyl 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-oxooctadecanoate (CID 142420754) is tert-butyl 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-oxooctadecanoate.
What is the SMILES notation for tert-butyl 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-oxooctadecanoate?
The canonical SMILES for tert-butyl 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-oxooctadecanoate 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)OC(C)(C)C)C[C@@H]23)c2ccc(OC(=O)NC3CC3)cc12.
What is the InChIKey of tert-butyl 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-oxooctadecanoate?
The InChIKey is UESOVTIFYJUQQS-LCNMNAJOSA-N. The full InChI is InChI=1S/C62H92BrN9O14/c1-43-22-27-51(63)68-58(43)69-59(79)49-37-62(38-50(62)72(49)55(77)39-71-48-26-25-46(85-60(80)67-45-23-24-45)36-47(48)57(70-71)44(2)73)42-66-54(76)41-84-35-33-82-31-29-65-53(75)40-83-34-32-81-30-28-64-52(74)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-56(78)86-61(3,4)5/h22,25-27,36,45,49-50H,6-21,23-24,28-35,37-42H2,1-5H3,(H,64,74)(H,65,75)(H,66,76)(H,67,80)(H,68,69,79)/t49-,50+,62-/m0/s1.
What are the key properties of tert-butyl 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-oxooctadecanoate?
tert-butyl 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-oxooctadecanoate has a molecular weight of 1267.37 g/mol, XLogP of 7.95, 42 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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-oxooctadecanoate is sourced from PubChem (CID 142420754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).