5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate

C35H69N5O9 — CID 153489703

IUPAC5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate
SMILESCC(CCN)NCCC(=O)OCCCCCOC(=O)CCN(CCCCO)CCC(=O)OCCCCCOC(=O)CCNC(C)CCCN
InChIInChI=1S/C35H69N5O9/c1-30(12-11-18-36)38-20-14-32(42)46-26-7-3-9-28-48-34(44)16-23-40(22-5-6-25-41)24-17-35(45)49-29-10-4-8-27-47-33(43)15-21-39-31(2)13-19-37/h30-31,38-39,41H,3-29,36-37H2,1-2H3
InChIKeyIBOMDWVFFKEDHQ-UHFFFAOYSA-N
MW703.96 g/mol
LogP2.18
Rot. Bonds35

About 5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate

5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate (PubChem CID 153489703) has the molecular formula C35H69N5O9 and a molecular weight of 703.96 g/mol. Its IUPAC name is 5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate.

Molecular Properties

Compound Name5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate
PubChem CID153489703
Molecular FormulaC35H69N5O9
Molecular Weight703.96 g/mol
Exact Mass703.51
IUPAC Name5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate
SMILESCC(CCN)NCCC(=O)OCCCCCOC(=O)CCN(CCCCO)CCC(=O)OCCCCCOC(=O)CCNC(C)CCCN
InChIInChI=1S/C35H69N5O9/c1-30(12-11-18-36)38-20-14-32(42)46-26-7-3-9-28-48-34(44)16-23-40(22-5-6-25-41)24-17-35(45)49-29-10-4-8-27-47-33(43)15-21-39-31(2)13-19-37/h30-31,38-39,41H,3-29,36-37H2,1-2H3
InChIKeyIBOMDWVFFKEDHQ-UHFFFAOYSA-N
XLogP2.18
TPSA204.77 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.96
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate 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

6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
CID 138538334
4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate
CID 170003075
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate
CID 176880703
butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate
CID 176880609
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
4-[3-[[3-[4-(8-amino-5-methyloctanoyl)oxybutoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butyl 9-amino-6-methylnonanoate;4-[3-[[3-[4-(7-aminononanoyloxy)butoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]butyl 7-aminononanoate;4-[3-[4-hydroxybutyl-[3-[4-(10-hydroxydecanoyloxy)butoxy]-3-oxopropyl]amino]propanoyloxy]butyl 10-hydroxydecanoate;4-[3-[4-hydroxybutyl-[3-[4-[7-(4-methylpiperazin-1-yl)heptanoyloxy]butoxy]-3-oxopropyl]amino]propanoyloxy]butyl 7-(4-methylpiperazin-1-yl)heptanoate;4-[3-[[3-[4-(10-hydroxydecanoyloxy)butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butyl 10-hydroxydecanoate
CID 165015397
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid
CID 163227537
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate?
The IUPAC name of 5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate (CID 153489703) is 5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate.
What is the SMILES notation for 5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate?
The canonical SMILES for 5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate is CC(CCN)NCCC(=O)OCCCCCOC(=O)CCN(CCCCO)CCC(=O)OCCCCCOC(=O)CCNC(C)CCCN.
What is the InChIKey of 5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate?
The InChIKey is IBOMDWVFFKEDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N5O9/c1-30(12-11-18-36)38-20-14-32(42)46-26-7-3-9-28-48-34(44)16-23-40(22-5-6-25-41)24-17-35(45)49-29-10-4-8-27-47-33(43)15-21-39-31(2)13-19-37/h30-31,38-39,41H,3-29,36-37H2,1-2H3.
What are the key properties of 5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate?
5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate has a molecular weight of 703.96 g/mol, XLogP of 2.18, 35 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate is sourced from PubChem (CID 153489703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).