3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate

C19H33N3O8 — CID 135231575

IUPAC3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate
SMILESNCCC(=O)OCCCC1(COC(=O)CCN)COC(=O)CCNCCC(=O)OC1
InChIInChI=1S/C19H33N3O8/c20-7-2-15(23)27-11-1-6-19(12-28-16(24)3-8-21)13-29-17(25)4-9-22-10-5-18(26)30-14-19/h22H,1-14,20-21H2
InChIKeyGQTJXKTVARVVNU-UHFFFAOYSA-N
MW431.49 g/mol
LogP-0.99
Rot. Bonds10

About 3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate

3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate (PubChem CID 135231575) has the molecular formula C19H33N3O8 and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate.

Molecular Properties

Compound Name3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate
PubChem CID135231575
Molecular FormulaC19H33N3O8
Molecular Weight431.49 g/mol
Exact Mass431.23
IUPAC Name3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate
SMILESNCCC(=O)OCCCC1(COC(=O)CCN)COC(=O)CCNCCC(=O)OC1
InChIInChI=1S/C19H33N3O8/c20-7-2-15(23)27-11-1-6-19(12-28-16(24)3-8-21)13-29-17(25)4-9-22-10-5-18(26)30-14-19/h22H,1-14,20-21H2
InChIKeyGQTJXKTVARVVNU-UHFFFAOYSA-N
XLogP-0.99
TPSA169.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate?
The IUPAC name of 3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate (CID 135231575) is 3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate.
What is the SMILES notation for 3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate?
The canonical SMILES for 3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate is NCCC(=O)OCCCC1(COC(=O)CCN)COC(=O)CCNCCC(=O)OC1.
What is the InChIKey of 3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate?
The InChIKey is GQTJXKTVARVVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O8/c20-7-2-15(23)27-11-1-6-19(12-28-16(24)3-8-21)13-29-17(25)4-9-22-10-5-18(26)30-14-19/h22H,1-14,20-21H2.
What are the key properties of 3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate?
3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate has a molecular weight of 431.49 g/mol, XLogP of -0.99, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]propyl 3-aminopropanoate is sourced from PubChem (CID 135231575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).