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

C17H29N3O8 — CID 135231424

IUPAC[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]methyl 3-aminopropanoate
SMILESNCCC(=O)OCC1(COC(=O)CCN)COC(=O)CCNCCC(=O)OC1
InChIInChI=1S/C17H29N3O8/c18-5-1-13(21)25-9-17(10-26-14(22)2-6-19)11-27-15(23)3-7-20-8-4-16(24)28-12-17/h20H,1-12,18-19H2
InChIKeyXNVZRRJSKPWWEG-UHFFFAOYSA-N
MW403.43 g/mol
LogP-1.77
Rot. Bonds8

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

[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]methyl 3-aminopropanoate (PubChem CID 135231424) has the molecular formula C17H29N3O8 and a molecular weight of 403.43 g/mol. Its IUPAC name is [3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]methyl 3-aminopropanoate.

Molecular Properties

Compound Name[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]methyl 3-aminopropanoate
PubChem CID135231424
Molecular FormulaC17H29N3O8
Molecular Weight403.43 g/mol
Exact Mass403.20
IUPAC Name[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]methyl 3-aminopropanoate
SMILESNCCC(=O)OCC1(COC(=O)CCN)COC(=O)CCNCCC(=O)OC1
InChIInChI=1S/C17H29N3O8/c18-5-1-13(21)25-9-17(10-26-14(22)2-6-19)11-27-15(23)3-7-20-8-4-16(24)28-12-17/h20H,1-12,18-19H2
InChIKeyXNVZRRJSKPWWEG-UHFFFAOYSA-N
XLogP-1.77
TPSA169.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]methyl 3-aminopropanoate?
The IUPAC name of [3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]methyl 3-aminopropanoate (CID 135231424) is [3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]methyl 3-aminopropanoate.
What is the SMILES notation for [3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]methyl 3-aminopropanoate?
The canonical SMILES for [3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]methyl 3-aminopropanoate is NCCC(=O)OCC1(COC(=O)CCN)COC(=O)CCNCCC(=O)OC1.
What is the InChIKey of [3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]methyl 3-aminopropanoate?
The InChIKey is XNVZRRJSKPWWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O8/c18-5-1-13(21)25-9-17(10-26-14(22)2-6-19)11-27-15(23)3-7-20-8-4-16(24)28-12-17/h20H,1-12,18-19H2.
What are the key properties of [3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]methyl 3-aminopropanoate?
[3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]methyl 3-aminopropanoate has a molecular weight of 403.43 g/mol, XLogP of -1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminopropanoyloxymethyl)-6,12-dioxo-1,5-dioxa-9-azacyclododec-3-yl]methyl 3-aminopropanoate is sourced from PubChem (CID 135231424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).