2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one

C18H36N4O6 — CID 622143

IUPAC2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one
SMILESCC(N)C(=O)N1CCOCCOCCN(C(=O)C(C)N)CCOCCOCC1
InChIInChI=1S/C18H36N4O6/c1-15(19)17(23)21-3-7-25-11-13-27-9-5-22(18(24)16(2)20)6-10-28-14-12-26-8-4-21/h15-16H,3-14,19-20H2,1-2H3
InChIKeyIILZRNRJZPPHNX-UHFFFAOYSA-N
MW404.51 g/mol
LogP-1.58
Rot. Bonds2

About 2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one

2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one (PubChem CID 622143) has the molecular formula C18H36N4O6 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one
PubChem CID622143
Molecular FormulaC18H36N4O6
Molecular Weight404.51 g/mol
Exact Mass404.26
IUPAC Name2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one
SMILESCC(N)C(=O)N1CCOCCOCCN(C(=O)C(C)N)CCOCCOCC1
InChIInChI=1S/C18H36N4O6/c1-15(19)17(23)21-3-7-25-11-13-27-9-5-22(18(24)16(2)20)6-10-28-14-12-26-8-4-21/h15-16H,3-14,19-20H2,1-2H3
InChIKeyIILZRNRJZPPHNX-UHFFFAOYSA-N
XLogP-1.58
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one?
The IUPAC name of 2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one (CID 622143) is 2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one.
What is the SMILES notation for 2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one?
The canonical SMILES for 2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one is CC(N)C(=O)N1CCOCCOCCN(C(=O)C(C)N)CCOCCOCC1.
What is the InChIKey of 2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one?
The InChIKey is IILZRNRJZPPHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O6/c1-15(19)17(23)21-3-7-25-11-13-27-9-5-22(18(24)16(2)20)6-10-28-14-12-26-8-4-21/h15-16H,3-14,19-20H2,1-2H3.
What are the key properties of 2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one?
2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one has a molecular weight of 404.51 g/mol, XLogP of -1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[16-(2-aminopropanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-1-one is sourced from PubChem (CID 622143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).