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

C53H66N12O13 — CID 129176761

IUPACN-[3-[2-[2-[2-[[(5S)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-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)C2=CC3C=CC=CC3=N2)ccc1OC)C(=O)NCCCN
InChIInChI=1S/C53H66N12O13/c1-73-44-15-13-36(60-52(71)42-29-35-9-3-4-10-40(35)62-42)30-38(44)49(68)57-22-24-76-26-28-78-34-48(67)64-41(51(70)56-19-8-17-54)11-5-6-18-55-47(66)33-77-27-25-75-23-21-58-50(69)39-31-37(14-16-45(39)74-2)61-53(72)43-32-65-46(63-43)12-7-20-59-65/h3-4,7,9-10,12-16,20,29-32,35,41H,5-6,8,11,17-19,21-28,33-34,54H2,1-2H3,(H,55,66)(H,56,70)(H,57,68)(H,58,69)(H,60,71)(H,61,72)(H,64,67)/t35?,41-/m0/s1
InChIKeyVKUSXAKEIYYNEI-GOZQXILOSA-N
MW1079.18 g/mol
LogP1.48
Rot. Bonds34

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

N-[3-[2-[2-[2-[[(5S)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 129176761) has the molecular formula C53H66N12O13 and a molecular weight of 1079.18 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[[(5S)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-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)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide
PubChem CID129176761
Molecular FormulaC53H66N12O13
Molecular Weight1079.18 g/mol
Exact Mass1078.49
IUPAC NameN-[3-[2-[2-[2-[[(5S)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-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)C2=CC3C=CC=CC3=N2)ccc1OC)C(=O)NCCCN
InChIInChI=1S/C53H66N12O13/c1-73-44-15-13-36(60-52(71)42-29-35-9-3-4-10-40(35)62-42)30-38(44)49(68)57-22-24-76-26-28-78-34-48(67)64-41(51(70)56-19-8-17-54)11-5-6-18-55-47(66)33-77-27-25-75-23-21-58-50(69)39-31-37(14-16-45(39)74-2)61-53(72)43-32-65-46(63-43)12-7-20-59-65/h3-4,7,9-10,12-16,20,29-32,35,41H,5-6,8,11,17-19,21-28,33-34,54H2,1-2H3,(H,55,66)(H,56,70)(H,57,68)(H,58,69)(H,60,71)(H,61,72)(H,64,67)/t35?,41-/m0/s1
InChIKeyVKUSXAKEIYYNEI-GOZQXILOSA-N
XLogP1.48
TPSA327.65 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.18
LogP ≤ 51.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Related Compounds

US10774086, Example 24
CID 139465947
2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 136959550
2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 136966187
US11440913, Example 3
CID 154697477
US11440913, Example 261
CID 155074144
US11440913, Example 310
CID 155074277
US11440913, Example 306
CID 155074116
US11440913, Example 164
CID 155074134
US11440913, Example 85
CID 155074136
US11440913, Example 302
CID 155074196
US11440913, Example 316
CID 155074331
US11440913, Example 117
CID 155074372

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-[[(5S)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-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)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide (CID 129176761) is N-[3-[2-[2-[2-[[(5S)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-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)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-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)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-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)C2=CC3C=CC=CC3=N2)ccc1OC)C(=O)NCCCN.
What is the InChIKey of N-[3-[2-[2-[2-[[(5S)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is VKUSXAKEIYYNEI-GOZQXILOSA-N. The full InChI is InChI=1S/C53H66N12O13/c1-73-44-15-13-36(60-52(71)42-29-35-9-3-4-10-40(35)62-42)30-38(44)49(68)57-22-24-76-26-28-78-34-48(67)64-41(51(70)56-19-8-17-54)11-5-6-18-55-47(66)33-77-27-25-75-23-21-58-50(69)39-31-37(14-16-45(39)74-2)61-53(72)43-32-65-46(63-43)12-7-20-59-65/h3-4,7,9-10,12-16,20,29-32,35,41H,5-6,8,11,17-19,21-28,33-34,54H2,1-2H3,(H,55,66)(H,56,70)(H,57,68)(H,58,69)(H,60,71)(H,61,72)(H,64,67)/t35?,41-/m0/s1.
What are the key properties of N-[3-[2-[2-[2-[[(5S)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide?
N-[3-[2-[2-[2-[[(5S)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 1079.18 g/mol, XLogP of 1.48, 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-[[(5S)-5-[[2-[2-[2-[[5-(3aH-indole-2-carbonylamino)-2-methoxybenzoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-(3-aminopropylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-methoxyphenyl]imidazo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 129176761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).