4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide

C57H90N8O3 — CID 147919932

IUPAC4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCN(CCNCCCC(=O)c1ccc(CN2CCCN3CCCC32)cc1)CCNC(=O)c1ccc(CN2CCCN3CCCC32)cc1
InChIInChI=1S/C57H90N8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-54(67)59-36-45-61(46-37-60-57(68)52-32-28-50(29-33-52)48-65-43-21-41-63-39-19-25-56(63)65)44-35-58-34-17-22-53(66)51-30-26-49(27-31-51)47-64-42-20-40-62-38-18-24-55(62)64/h6-7,9-10,26-33,55-56,58H,2-5,8,11-25,34-48H2,1H3,(H,59,67)(H,60,68)/b7-6-,10-9-
InChIKeyIHVFFMOCACHTOE-HZJYTTRNSA-N
MW935.40 g/mol
LogP9.16
Rot. Bonds33

About 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide

4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide (PubChem CID 147919932) has the molecular formula C57H90N8O3 and a molecular weight of 935.40 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide
PubChem CID147919932
Molecular FormulaC57H90N8O3
Molecular Weight935.40 g/mol
Exact Mass934.71
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCN(CCNCCCC(=O)c1ccc(CN2CCCN3CCCC32)cc1)CCNC(=O)c1ccc(CN2CCCN3CCCC32)cc1
InChIInChI=1S/C57H90N8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-54(67)59-36-45-61(46-37-60-57(68)52-32-28-50(29-33-52)48-65-43-21-41-63-39-19-25-56(63)65)44-35-58-34-17-22-53(66)51-30-26-49(27-31-51)47-64-42-20-40-62-38-18-24-55(62)64/h6-7,9-10,26-33,55-56,58H,2-5,8,11-25,34-48H2,1H3,(H,59,67)(H,60,68)/b7-6-,10-9-
InChIKeyIHVFFMOCACHTOE-HZJYTTRNSA-N
XLogP9.16
TPSA103.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.40
LogP ≤ 59.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide (CID 147919932) is 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCN(CCNCCCC(=O)c1ccc(CN2CCCN3CCCC32)cc1)CCNC(=O)c1ccc(CN2CCCN3CCCC32)cc1.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide?
The InChIKey is IHVFFMOCACHTOE-HZJYTTRNSA-N. The full InChI is InChI=1S/C57H90N8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-54(67)59-36-45-61(46-37-60-57(68)52-32-28-50(29-33-52)48-65-43-21-41-63-39-19-25-56(63)65)44-35-58-34-17-22-53(66)51-30-26-49(27-31-51)47-64-42-20-40-62-38-18-24-55(62)64/h6-7,9-10,26-33,55-56,58H,2-5,8,11-25,34-48H2,1H3,(H,59,67)(H,60,68)/b7-6-,10-9-.
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide?
4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide has a molecular weight of 935.40 g/mol, XLogP of 9.16, 33 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide is sourced from PubChem (CID 147919932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).