2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one

C16H32N4O5 — CID 3110897

IUPAC2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one
SMILESCC(N)C(=O)N1CCOCCOCCN(C(=O)C(C)N)CCOCC1
InChIInChI=1S/C16H32N4O5/c1-13(17)15(21)19-3-7-23-8-4-20(16(22)14(2)18)6-10-25-12-11-24-9-5-19/h13-14H,3-12,17-18H2,1-2H3
InChIKeyXQOLPNAHGXNAEI-UHFFFAOYSA-N
MW360.46 g/mol
LogP-1.60
Rot. Bonds2

About 2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one

2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one (PubChem CID 3110897) has the molecular formula C16H32N4O5 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one
PubChem CID3110897
Molecular FormulaC16H32N4O5
Molecular Weight360.46 g/mol
Exact Mass360.24
IUPAC Name2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one
SMILESCC(N)C(=O)N1CCOCCOCCN(C(=O)C(C)N)CCOCC1
InChIInChI=1S/C16H32N4O5/c1-13(17)15(21)19-3-7-23-8-4-20(16(22)14(2)18)6-10-25-12-11-24-9-5-19/h13-14H,3-12,17-18H2,1-2H3
InChIKeyXQOLPNAHGXNAEI-UHFFFAOYSA-N
XLogP-1.60
TPSA120.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one?
The IUPAC name of 2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one (CID 3110897) is 2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one.
What is the SMILES notation for 2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one?
The canonical SMILES for 2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one is CC(N)C(=O)N1CCOCCOCCN(C(=O)C(C)N)CCOCC1.
What is the InChIKey of 2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one?
The InChIKey is XQOLPNAHGXNAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O5/c1-13(17)15(21)19-3-7-23-8-4-20(16(22)14(2)18)6-10-25-12-11-24-9-5-19/h13-14H,3-12,17-18H2,1-2H3.
What are the key properties of 2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one?
2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one has a molecular weight of 360.46 g/mol, XLogP of -1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[13-(2-aminopropanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]propan-1-one is sourced from PubChem (CID 3110897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).