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

C24H48N4O6 — CID 559946

IUPAC2-amino-1-[16-(2-amino-4-methylpentanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-methylpentan-1-one
SMILESCC(C)CC(N)C(=O)N1CCOCCOCCN(C(=O)C(N)CC(C)C)CCOCCOCC1
InChIInChI=1S/C24H48N4O6/c1-19(2)17-21(25)23(29)27-5-9-31-13-15-33-11-7-28(24(30)22(26)18-20(3)4)8-12-34-16-14-32-10-6-27/h19-22H,5-18,25-26H2,1-4H3
InChIKeyXTVIJPDYJPFBNU-UHFFFAOYSA-N
MW488.67 g/mol
LogP0.47
Rot. Bonds6

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

2-amino-1-[16-(2-amino-4-methylpentanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-methylpentan-1-one (PubChem CID 559946) has the molecular formula C24H48N4O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is 2-amino-1-[16-(2-amino-4-methylpentanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-[16-(2-amino-4-methylpentanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-methylpentan-1-one
PubChem CID559946
Molecular FormulaC24H48N4O6
Molecular Weight488.67 g/mol
Exact Mass488.36
IUPAC Name2-amino-1-[16-(2-amino-4-methylpentanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-methylpentan-1-one
SMILESCC(C)CC(N)C(=O)N1CCOCCOCCN(C(=O)C(N)CC(C)C)CCOCCOCC1
InChIInChI=1S/C24H48N4O6/c1-19(2)17-21(25)23(29)27-5-9-31-13-15-33-11-7-28(24(30)22(26)18-20(3)4)8-12-34-16-14-32-10-6-27/h19-22H,5-18,25-26H2,1-4H3
InChIKeyXTVIJPDYJPFBNU-UHFFFAOYSA-N
XLogP0.47
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 50.47
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-amino-4-methylpentanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-methylpentan-1-one?
The IUPAC name of 2-amino-1-[16-(2-amino-4-methylpentanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-methylpentan-1-one (CID 559946) is 2-amino-1-[16-(2-amino-4-methylpentanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-[16-(2-amino-4-methylpentanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-methylpentan-1-one?
The canonical SMILES for 2-amino-1-[16-(2-amino-4-methylpentanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-methylpentan-1-one is CC(C)CC(N)C(=O)N1CCOCCOCCN(C(=O)C(N)CC(C)C)CCOCCOCC1.
What is the InChIKey of 2-amino-1-[16-(2-amino-4-methylpentanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-methylpentan-1-one?
The InChIKey is XTVIJPDYJPFBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N4O6/c1-19(2)17-21(25)23(29)27-5-9-31-13-15-33-11-7-28(24(30)22(26)18-20(3)4)8-12-34-16-14-32-10-6-27/h19-22H,5-18,25-26H2,1-4H3.
What are the key properties of 2-amino-1-[16-(2-amino-4-methylpentanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-methylpentan-1-one?
2-amino-1-[16-(2-amino-4-methylpentanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-methylpentan-1-one has a molecular weight of 488.67 g/mol, XLogP of 0.47, 6 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-amino-4-methylpentanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-methylpentan-1-one is sourced from PubChem (CID 559946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).