4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one

C20H40N4O6 — CID 3680242

IUPAC4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one
SMILESNCCCC(=O)N1CCOCCOCCN(C(=O)CCCN)CCOCCOCC1
InChIInChI=1S/C20H40N4O6/c21-5-1-3-19(25)23-7-11-27-15-17-29-13-9-24(20(26)4-2-6-22)10-14-30-18-16-28-12-8-23/h1-18,21-22H2
InChIKeyWAQDSUZUMBUFAP-UHFFFAOYSA-N
MW432.56 g/mol
LogP-0.80
Rot. Bonds6

About 4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one

4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one (PubChem CID 3680242) has the molecular formula C20H40N4O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is 4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one
PubChem CID3680242
Molecular FormulaC20H40N4O6
Molecular Weight432.56 g/mol
Exact Mass432.29
IUPAC Name4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one
SMILESNCCCC(=O)N1CCOCCOCCN(C(=O)CCCN)CCOCCOCC1
InChIInChI=1S/C20H40N4O6/c21-5-1-3-19(25)23-7-11-27-15-17-29-13-9-24(20(26)4-2-6-22)10-14-30-18-16-28-12-8-23/h1-18,21-22H2
InChIKeyWAQDSUZUMBUFAP-UHFFFAOYSA-N
XLogP-0.80
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one?
The IUPAC name of 4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one (CID 3680242) is 4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one.
What is the SMILES notation for 4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one?
The canonical SMILES for 4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one is NCCCC(=O)N1CCOCCOCCN(C(=O)CCCN)CCOCCOCC1.
What is the InChIKey of 4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one?
The InChIKey is WAQDSUZUMBUFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O6/c21-5-1-3-19(25)23-7-11-27-15-17-29-13-9-24(20(26)4-2-6-22)10-14-30-18-16-28-12-8-23/h1-18,21-22H2.
What are the key properties of 4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one?
4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one has a molecular weight of 432.56 g/mol, XLogP of -0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[16-(4-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one is sourced from PubChem (CID 3680242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).