N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide

C51H64N13O13+ — CID 123397041

IUPACN-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cn3ncccc3n2)cc1C(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCNC(=O)c1cc(NC(=O)C2=NC3=CC=C[N+]3=C2)ccc1OC)C(=O)NCCCN
InChIInChI=1S/C51H63N13O13/c1-72-41-13-11-34(58-50(70)39-30-63-21-6-10-43(63)60-39)28-36(41)47(67)56-20-23-75-25-27-77-33-46(66)62-38(49(69)54-17-7-15-52)8-3-4-16-53-45(65)32-76-26-24-74-22-19-55-48(68)37-29-35(12-14-42(37)73-2)59-51(71)40-31-64-44(61-40)9-5-18-57-64/h5-6,9-14,18,21,28-31,38H,3-4,7-8,15-17,19-20,22-27,32-33,52H2,1-2H3,(H6-,53,54,55,56,58,59,62,65,66,67,68,69,70,71)/p+1
InChIKeyNZGMMNMMVLTEGY-UHFFFAOYSA-O
MW1067.15 g/mol
LogP0.31
Rot. Bonds34

About N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide

N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 123397041) has the molecular formula C51H64N13O13+ and a molecular weight of 1067.15 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide
PubChem CID123397041
Molecular FormulaC51H64N13O13+
Molecular Weight1067.15 g/mol
Exact Mass1066.47
IUPAC NameN-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cn3ncccc3n2)cc1C(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCNC(=O)c1cc(NC(=O)C2=NC3=CC=C[N+]3=C2)ccc1OC)C(=O)NCCCN
InChIInChI=1S/C51H63N13O13/c1-72-41-13-11-34(58-50(70)39-30-63-21-6-10-43(63)60-39)28-36(41)47(67)56-20-23-75-25-27-77-33-46(66)62-38(49(69)54-17-7-15-52)8-3-4-16-53-45(65)32-76-26-24-74-22-19-55-48(68)37-29-35(12-14-42(37)73-2)59-51(71)40-31-64-44(61-40)9-5-18-57-64/h5-6,9-14,18,21,28-31,38H,3-4,7-8,15-17,19-20,22-27,32-33,52H2,1-2H3,(H6-,53,54,55,56,58,59,62,65,66,67,68,69,70,71)/p+1
InChIKeyNZGMMNMMVLTEGY-UHFFFAOYSA-O
XLogP0.31
TPSA330.66 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.15
LogP ≤ 50.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide (CID 123397041) is N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide is COc1ccc(NC(=O)c2cn3ncccc3n2)cc1C(=O)NCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCNC(=O)c1cc(NC(=O)C2=NC3=CC=C[N+]3=C2)ccc1OC)C(=O)NCCCN.
What is the InChIKey of N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is NZGMMNMMVLTEGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H63N13O13/c1-72-41-13-11-34(58-50(70)39-30-63-21-6-10-43(63)60-39)28-36(41)47(67)56-20-23-75-25-27-77-33-46(66)62-38(49(69)54-17-7-15-52)8-3-4-16-53-45(65)32-76-26-24-74-22-19-55-48(68)37-29-35(12-14-42(37)73-2)59-51(71)40-31-64-44(61-40)9-5-18-57-64/h5-6,9-14,18,21,28-31,38H,3-4,7-8,15-17,19-20,22-27,32-33,52H2,1-2H3,(H6-,53,54,55,56,58,59,62,65,66,67,68,69,70,71)/p+1.
What are the key properties of N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide?
N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 1067.15 g/mol, XLogP of 0.31, 34 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[2-[[6-(3-aminopropylamino)-5-[[2-[2-[2-[[2-methoxy-5-(pyrrolo[1,2-a]imidazol-4-ium-2-carbonylamino)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 123397041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).