pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate

C44H82N4O5 — CID 171836765

IUPACpentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCN(CCCCCCCCC(=O)OCCCCC)CCCCNC(=O)c1cnc[nH]1
InChIInChI=1S/C44H82N4O5/c1-4-7-10-12-16-20-29-40(30-21-17-13-11-8-5-2)53-43(50)32-23-26-35-48(36-27-24-33-46-44(51)41-38-45-39-47-41)34-25-19-15-14-18-22-31-42(49)52-37-28-9-6-3/h38-40H,4-37H2,1-3H3,(H,45,47)(H,46,51)
InChIKeyKBGUMPWPMLJTQP-UHFFFAOYSA-N
MW747.16 g/mol
LogP11.27
Rot. Bonds39

About pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate

pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate (PubChem CID 171836765) has the molecular formula C44H82N4O5 and a molecular weight of 747.16 g/mol. Its IUPAC name is pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate.

Molecular Properties

Compound Namepentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate
PubChem CID171836765
Molecular FormulaC44H82N4O5
Molecular Weight747.16 g/mol
Exact Mass746.63
IUPAC Namepentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCN(CCCCCCCCC(=O)OCCCCC)CCCCNC(=O)c1cnc[nH]1
InChIInChI=1S/C44H82N4O5/c1-4-7-10-12-16-20-29-40(30-21-17-13-11-8-5-2)53-43(50)32-23-26-35-48(36-27-24-33-46-44(51)41-38-45-39-47-41)34-25-19-15-14-18-22-31-42(49)52-37-28-9-6-3/h38-40H,4-37H2,1-3H3,(H,45,47)(H,46,51)
InChIKeyKBGUMPWPMLJTQP-UHFFFAOYSA-N
XLogP11.27
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.16
LogP ≤ 511.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305326
heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-4-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305341
heptadecan-9-yl 8-[[2-hydroxy-6-[(5-hydroxy-1H-pyrrole-2-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305349
3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 130238352
pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806
heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate
CID 177094266
heptadecan-9-yl 8-[[2-hydroxy-6-[(3-hydroxy-1H-pyrrole-2-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305343
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate
CID 177260005
nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 175629643
7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate
CID 139581689
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428

Frequently Asked Questions

What is the IUPAC name of pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate?
The IUPAC name of pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate (CID 171836765) is pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate.
What is the SMILES notation for pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate?
The canonical SMILES for pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCN(CCCCCCCCC(=O)OCCCCC)CCCCNC(=O)c1cnc[nH]1.
What is the InChIKey of pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate?
The InChIKey is KBGUMPWPMLJTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82N4O5/c1-4-7-10-12-16-20-29-40(30-21-17-13-11-8-5-2)53-43(50)32-23-26-35-48(36-27-24-33-46-44(51)41-38-45-39-47-41)34-25-19-15-14-18-22-31-42(49)52-37-28-9-6-3/h38-40H,4-37H2,1-3H3,(H,45,47)(H,46,51).
What are the key properties of pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate?
pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate has a molecular weight of 747.16 g/mol, XLogP of 11.27, 39 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate is sourced from PubChem (CID 171836765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).