(8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone

C16H28N4O4 — CID 177427940

IUPAC(8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone
SMILESCC1CC(=O)N[C@@H](C)CC(=O)N[C@@H](C)CC(=O)N[C@@H](C)CC(=O)N1
InChIInChI=1S/C16H28N4O4/c1-9-5-13(21)18-11(3)7-15(23)20-12(4)8-16(24)19-10(2)6-14(22)17-9/h9-12H,5-8H2,1-4H3,(H,17,22)(H,18,21)(H,19,24)(H,20,23)/t9-,10-,11-,12?/m0/s1
InChIKeyDXJAJVYKJUTVGI-XOGOEWOHSA-N
MW340.42 g/mol
LogP-0.42
Rot. Bonds

About (8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone

(8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone (PubChem CID 177427940) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone.

Molecular Properties

Compound Name(8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone
PubChem CID177427940
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name(8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone
SMILESCC1CC(=O)N[C@@H](C)CC(=O)N[C@@H](C)CC(=O)N[C@@H](C)CC(=O)N1
InChIInChI=1S/C16H28N4O4/c1-9-5-13(21)18-11(3)7-15(23)20-12(4)8-16(24)19-10(2)6-14(22)17-9/h9-12H,5-8H2,1-4H3,(H,17,22)(H,18,21)(H,19,24)(H,20,23)/t9-,10-,11-,12?/m0/s1
InChIKeyDXJAJVYKJUTVGI-XOGOEWOHSA-N
XLogP-0.42
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone?
The IUPAC name of (8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone (CID 177427940) is (8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone.
What is the SMILES notation for (8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone?
The canonical SMILES for (8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone is CC1CC(=O)N[C@@H](C)CC(=O)N[C@@H](C)CC(=O)N[C@@H](C)CC(=O)N1.
What is the InChIKey of (8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone?
The InChIKey is DXJAJVYKJUTVGI-XOGOEWOHSA-N. The full InChI is InChI=1S/C16H28N4O4/c1-9-5-13(21)18-11(3)7-15(23)20-12(4)8-16(24)19-10(2)6-14(22)17-9/h9-12H,5-8H2,1-4H3,(H,17,22)(H,18,21)(H,19,24)(H,20,23)/t9-,10-,11-,12?/m0/s1.
What are the key properties of (8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone?
(8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone has a molecular weight of 340.42 g/mol, XLogP of -0.42, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone is sourced from PubChem (CID 177427940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).