heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate

C38H74N2O6 — CID 167418896

IUPACheptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCC)CCCCC)CCCN(O)C(C)=O
InChIInChI=1S/C38H74N2O6/c1-5-8-11-18-24-34-45-37(42)28-20-14-12-16-22-30-39(32-25-33-40(44)35(4)41)31-23-17-13-15-21-29-38(43)46-36(26-10-7-3)27-19-9-6-2/h36,44H,5-34H2,1-4H3
InChIKeyMTZGSBLPFFLWPI-UHFFFAOYSA-N
MW655.02 g/mol
LogP9.79
Rot. Bonds34

About heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate

heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 167418896) has the molecular formula C38H74N2O6 and a molecular weight of 655.02 g/mol. Its IUPAC name is heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Nameheptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate
PubChem CID167418896
Molecular FormulaC38H74N2O6
Molecular Weight655.02 g/mol
Exact Mass654.55
IUPAC Nameheptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCC)CCCCC)CCCN(O)C(C)=O
InChIInChI=1S/C38H74N2O6/c1-5-8-11-18-24-34-45-37(42)28-20-14-12-16-22-30-39(32-25-33-40(44)35(4)41)31-23-17-13-15-21-29-38(43)46-36(26-10-7-3)27-19-9-6-2/h36,44H,5-34H2,1-4H3
InChIKeyMTZGSBLPFFLWPI-UHFFFAOYSA-N
XLogP9.79
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.02
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

nonyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 126717583
heptyl 8-[3-[acetyl(methyl)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate
CID 167418943
octyl 8-[3-[acetyl(methoxy)amino]propyl-(8-oxo-8-tridecan-6-yloxyoctyl)amino]octanoate
CID 155720187
nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate
CID 171765069
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547

Frequently Asked Questions

What is the IUPAC name of heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate (CID 167418896) is heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCC)CCCCC)CCCN(O)C(C)=O.
What is the InChIKey of heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is MTZGSBLPFFLWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74N2O6/c1-5-8-11-18-24-34-45-37(42)28-20-14-12-16-22-30-39(32-25-33-40(44)35(4)41)31-23-17-13-15-21-29-38(43)46-36(26-10-7-3)27-19-9-6-2/h36,44H,5-34H2,1-4H3.
What are the key properties of heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate?
heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 655.02 g/mol, XLogP of 9.79, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 8-[3-[acetyl(hydroxy)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 167418896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).