(2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide

C57H81N9O12 — CID 153332028

IUPAC(2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](N)C(=O)NCCCCCCn1nc(-c2ccc(NC(O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O
InChIInChI=1S/C57H81N9O12/c1-71-26-27-73-30-31-75-34-35-77-38-39-78-37-36-76-33-32-74-29-28-72-25-19-54(67)61-20-6-4-12-51(58)55(68)62-21-5-2-3-7-24-66-56(69)50(48-10-8-13-52-49(48)11-9-22-60-52)40-53(64-66)44-14-16-47(17-15-44)63-57(70)65-42-45-18-23-59-41-46(45)43-65/h8-11,13-18,22-23,40-41,51,57,63,70H,2-7,12,19-21,24-39,42-43,58H2,1H3,(H,61,67)(H,62,68)/t51-,57?/m0/s1
InChIKeyJEOJODUPHGTLGX-JAAQXAPHSA-N
MW1084.33 g/mol
LogP4.67
Rot. Bonds42

About (2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide

(2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide (PubChem CID 153332028) has the molecular formula C57H81N9O12 and a molecular weight of 1084.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
PubChem CID153332028
Molecular FormulaC57H81N9O12
Molecular Weight1084.33 g/mol
Exact Mass1083.60
IUPAC Name(2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](N)C(=O)NCCCCCCn1nc(-c2ccc(NC(O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O
InChIInChI=1S/C57H81N9O12/c1-71-26-27-73-30-31-75-34-35-77-38-39-78-37-36-76-33-32-74-29-28-72-25-19-54(67)61-20-6-4-12-51(58)55(68)62-21-5-2-3-7-24-66-56(69)50(48-10-8-13-52-49(48)11-9-22-60-52)40-53(64-66)44-14-16-47(17-15-44)63-57(70)65-42-45-18-23-59-41-46(45)43-65/h8-11,13-18,22-23,40-41,51,57,63,70H,2-7,12,19-21,24-39,42-43,58H2,1H3,(H,61,67)(H,62,68)/t51-,57?/m0/s1
InChIKeyJEOJODUPHGTLGX-JAAQXAPHSA-N
XLogP4.67
TPSA254.23 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.33
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide?
The IUPAC name of (2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide (CID 153332028) is (2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide.
What is the SMILES notation for (2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide?
The canonical SMILES for (2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide is COCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](N)C(=O)NCCCCCCn1nc(-c2ccc(NC(O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O.
What is the InChIKey of (2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide?
The InChIKey is JEOJODUPHGTLGX-JAAQXAPHSA-N. The full InChI is InChI=1S/C57H81N9O12/c1-71-26-27-73-30-31-75-34-35-77-38-39-78-37-36-76-33-32-74-29-28-72-25-19-54(67)61-20-6-4-12-51(58)55(68)62-21-5-2-3-7-24-66-56(69)50(48-10-8-13-52-49(48)11-9-22-60-52)40-53(64-66)44-14-16-47(17-15-44)63-57(70)65-42-45-18-23-59-41-46(45)43-65/h8-11,13-18,22-23,40-41,51,57,63,70H,2-7,12,19-21,24-39,42-43,58H2,1H3,(H,61,67)(H,62,68)/t51-,57?/m0/s1.
What are the key properties of (2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide?
(2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide has a molecular weight of 1084.33 g/mol, XLogP of 4.67, 42 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide is sourced from PubChem (CID 153332028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).