N-[3-[2-[2-[2-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide

C51H64N14O13 — CID 88574866

IUPACN-[3-[2-[2-[2-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]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)NCCCC[C@H](NC(=O)COCCOCCNC(=O)c1cc(NC(=O)c2cn3ncccc3n2)ccc1OC)C(=O)NCCCN
InChIInChI=1S/C51H64N14O13/c1-73-41-13-11-34(59-50(71)39-30-64-43(61-39)9-5-18-57-64)28-36(41)47(68)55-20-22-75-24-26-77-32-45(66)53-16-4-3-8-38(49(70)54-17-7-15-52)63-46(67)33-78-27-25-76-23-21-56-48(69)37-29-35(12-14-42(37)74-2)60-51(72)40-31-65-44(62-40)10-6-19-58-65/h5-6,9-14,18-19,28-31,38H,3-4,7-8,15-17,20-27,32-33,52H2,1-2H3,(H,53,66)(H,54,70)(H,55,68)(H,56,69)(H,59,71)(H,60,72)(H,63,67)/t38-/m0/s1
InChIKeyUXTDDOJLXURLLW-LHEWISCISA-N
MW1081.16 g/mol
LogP0.76
Rot. Bonds34

About N-[3-[2-[2-[2-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]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-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 88574866) has the molecular formula C51H64N14O13 and a molecular weight of 1081.16 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]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-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide
PubChem CID88574866
Molecular FormulaC51H64N14O13
Molecular Weight1081.16 g/mol
Exact Mass1080.48
IUPAC NameN-[3-[2-[2-[2-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]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)NCCCC[C@H](NC(=O)COCCOCCNC(=O)c1cc(NC(=O)c2cn3ncccc3n2)ccc1OC)C(=O)NCCCN
InChIInChI=1S/C51H64N14O13/c1-73-41-13-11-34(59-50(71)39-30-64-43(61-39)9-5-18-57-64)28-36(41)47(68)55-20-22-75-24-26-77-32-45(66)53-16-4-3-8-38(49(70)54-17-7-15-52)63-46(67)33-78-27-25-76-23-21-56-48(69)37-29-35(12-14-42(37)74-2)60-51(72)40-31-65-44(62-40)10-6-19-58-65/h5-6,9-14,18-19,28-31,38H,3-4,7-8,15-17,20-27,32-33,52H2,1-2H3,(H,53,66)(H,54,70)(H,55,68)(H,56,69)(H,59,71)(H,60,72)(H,63,67)/t38-/m0/s1
InChIKeyUXTDDOJLXURLLW-LHEWISCISA-N
XLogP0.76
TPSA345.48 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.16
LogP ≤ 50.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[3-[2-[2-[2-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]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-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]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-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide (CID 88574866) is N-[3-[2-[2-[2-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]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-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]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-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]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)NCCCC[C@H](NC(=O)COCCOCCNC(=O)c1cc(NC(=O)c2cn3ncccc3n2)ccc1OC)C(=O)NCCCN.
What is the InChIKey of N-[3-[2-[2-[2-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is UXTDDOJLXURLLW-LHEWISCISA-N. The full InChI is InChI=1S/C51H64N14O13/c1-73-41-13-11-34(59-50(71)39-30-64-43(61-39)9-5-18-57-64)28-36(41)47(68)55-20-22-75-24-26-77-32-45(66)53-16-4-3-8-38(49(70)54-17-7-15-52)63-46(67)33-78-27-25-76-23-21-56-48(69)37-29-35(12-14-42(37)74-2)60-51(72)40-31-65-44(62-40)10-6-19-58-65/h5-6,9-14,18-19,28-31,38H,3-4,7-8,15-17,20-27,32-33,52H2,1-2H3,(H,53,66)(H,54,70)(H,55,68)(H,56,69)(H,59,71)(H,60,72)(H,63,67)/t38-/m0/s1.
What are the key properties of N-[3-[2-[2-[2-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]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-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]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 1081.16 g/mol, XLogP of 0.76, 34 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[2-[[(5S)-6-(3-aminopropylamino)-5-[[2-[2-[2-[[5-(imidazo[1,2-b]pyridazine-2-carbonylamino)-2-methoxybenzoyl]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 88574866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).