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

C20H40N4O6 — CID 3122875

IUPAC2-amino-1-[16-(2-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one
SMILESCCC(N)C(=O)N1CCOCCOCCN(C(=O)C(N)CC)CCOCCOCC1
InChIInChI=1S/C20H40N4O6/c1-3-17(21)19(25)23-5-9-27-13-15-29-11-7-24(20(26)18(22)4-2)8-12-30-16-14-28-10-6-23/h17-18H,3-16,21-22H2,1-2H3
InChIKeyYBXHBCAGGQLOGM-UHFFFAOYSA-N
MW432.56 g/mol
LogP-0.80
Rot. Bonds4

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

2-amino-1-[16-(2-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one (PubChem CID 3122875) has the molecular formula C20H40N4O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-amino-1-[16-(2-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-1-[16-(2-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one
PubChem CID3122875
Molecular FormulaC20H40N4O6
Molecular Weight432.56 g/mol
Exact Mass432.29
IUPAC Name2-amino-1-[16-(2-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one
SMILESCCC(N)C(=O)N1CCOCCOCCN(C(=O)C(N)CC)CCOCCOCC1
InChIInChI=1S/C20H40N4O6/c1-3-17(21)19(25)23-5-9-27-13-15-29-11-7-24(20(26)18(22)4-2)8-12-30-16-14-28-10-6-23/h17-18H,3-16,21-22H2,1-2H3
InChIKeyYBXHBCAGGQLOGM-UHFFFAOYSA-N
XLogP-0.80
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
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

Analyze 2-amino-1-[16-(2-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one 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 2-amino-1-[16-(2-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one?
The IUPAC name of 2-amino-1-[16-(2-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one (CID 3122875) is 2-amino-1-[16-(2-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one.
What is the SMILES notation for 2-amino-1-[16-(2-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one?
The canonical SMILES for 2-amino-1-[16-(2-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one is CCC(N)C(=O)N1CCOCCOCCN(C(=O)C(N)CC)CCOCCOCC1.
What is the InChIKey of 2-amino-1-[16-(2-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one?
The InChIKey is YBXHBCAGGQLOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O6/c1-3-17(21)19(25)23-5-9-27-13-15-29-11-7-24(20(26)18(22)4-2)8-12-30-16-14-28-10-6-23/h17-18H,3-16,21-22H2,1-2H3.
What are the key properties of 2-amino-1-[16-(2-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one?
2-amino-1-[16-(2-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, 4 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-aminobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]butan-1-one is sourced from PubChem (CID 3122875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).