4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide

C44H87N3O9 — CID 138710128

IUPAC4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide
SMILESCC(C)(CCOC(C)(C)CCC(=O)NCCOC(C)(C)CCOC(C)(C)CCC(=O)NCCOC(C)(C)CCOC(C)(C)CCC(=O)C(C)(C)C)OCCCN
InChIInChI=1S/C44H87N3O9/c1-38(2,3)35(48)17-20-39(4,5)52-31-24-43(12,13)55-33-27-46-37(50)19-22-41(8,9)54-32-25-44(14,15)56-34-28-47-36(49)18-21-40(6,7)53-30-23-42(10,11)51-29-16-26-45/h16-34,45H2,1-15H3,(H,46,50)(H,47,49)
InChIKeyLOZRMPFMCBKEPQ-UHFFFAOYSA-N
MW802.19 g/mol
LogP7.46
Rot. Bonds33

About 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide

4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide (PubChem CID 138710128) has the molecular formula C44H87N3O9 and a molecular weight of 802.19 g/mol. Its IUPAC name is 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide.

Molecular Properties

Compound Name4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide
PubChem CID138710128
Molecular FormulaC44H87N3O9
Molecular Weight802.19 g/mol
Exact Mass801.64
IUPAC Name4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide
SMILESCC(C)(CCOC(C)(C)CCC(=O)NCCOC(C)(C)CCOC(C)(C)CCC(=O)NCCOC(C)(C)CCOC(C)(C)CCC(=O)C(C)(C)C)OCCCN
InChIInChI=1S/C44H87N3O9/c1-38(2,3)35(48)17-20-39(4,5)52-31-24-43(12,13)55-33-27-46-37(50)19-22-41(8,9)54-32-25-44(14,15)56-34-28-47-36(49)18-21-40(6,7)53-30-23-42(10,11)51-29-16-26-45/h16-34,45H2,1-15H3,(H,46,50)(H,47,49)
InChIKeyLOZRMPFMCBKEPQ-UHFFFAOYSA-N
XLogP7.46
TPSA156.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.19
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide with MolForge

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Related Compounds

N'-[3-[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxypropyl]-N-(7-hydroxyheptyl)butanediamide
CID 170149149
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine
CID 88566862
4-butoxy-4-methyl-N-propylpentanamide
CID 156884877
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-5,5-dimethyl-4-oxohexanamide
CID 143771941
N-[2-[4-(1-amino-2-methylpropan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl]-6-methyl-5-oxoheptanamide
CID 166464920
3-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropan-1-amine
CID 88578913
N-[2-[2-methyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutan-2-yl]oxyethyl]-5-oxohexanamide
CID 144763173
tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate
CID 142997826
N-[2-[2-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 168855315
N-[3-[3-(2-aminoethoxy)-3-methylbutoxy]-3-methylbutyl]acetamide
CID 122606411
N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide
CID 134175289
N'-[2-[[3-[2-(2-aminoethoxy)ethoxy]-3-methylbutoxy]-methylamino]ethyl]-N-methylpentanediamide
CID 170237256

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide?
The IUPAC name of 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide (CID 138710128) is 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide.
What is the SMILES notation for 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide?
The canonical SMILES for 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide is CC(C)(CCOC(C)(C)CCC(=O)NCCOC(C)(C)CCOC(C)(C)CCC(=O)NCCOC(C)(C)CCOC(C)(C)CCC(=O)C(C)(C)C)OCCCN.
What is the InChIKey of 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide?
The InChIKey is LOZRMPFMCBKEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87N3O9/c1-38(2,3)35(48)17-20-39(4,5)52-31-24-43(12,13)55-33-27-46-37(50)19-22-41(8,9)54-32-25-44(14,15)56-34-28-47-36(49)18-21-40(6,7)53-30-23-42(10,11)51-29-16-26-45/h16-34,45H2,1-15H3,(H,46,50)(H,47,49).
What are the key properties of 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide?
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide has a molecular weight of 802.19 g/mol, XLogP of 7.46, 33 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methyl-N-[2-[2-methyl-4-[2-methyl-5-[2-[2-methyl-4-(2,6,6-trimethyl-5-oxoheptan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentan-2-yl]oxybutan-2-yl]oxyethyl]pentanamide is sourced from PubChem (CID 138710128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).