trans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione

C18H36N4O6 — CID 15459450

IUPACtrans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione
SMILESC[C@H]1CNCCOCCOCCNC[C@H](C)NC(=O)COCCOCC(=O)N1
InChIInChI=1S/C18H36N4O6/c1-15-11-19-3-5-25-7-8-26-6-4-20-12-16(2)22-18(24)14-28-10-9-27-13-17(23)21-15/h15-16,19-20H,3-14H2,1-2H3,(H,21,23)(H,22,24)/t15-,16-/m0/s1
InChIKeyPTLUPUUUNYGBDF-HOTGVXAUSA-N
MW404.51 g/mol
LogP-1.75
Rot. Bonds

About trans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione

trans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione (PubChem CID 15459450) has the molecular formula C18H36N4O6 and a molecular weight of 404.51 g/mol. Its IUPAC name is trans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione.

Molecular Properties

Compound Nametrans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione
PubChem CID15459450
Molecular FormulaC18H36N4O6
Molecular Weight404.51 g/mol
Exact Mass404.26
IUPAC Nametrans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione
SMILESC[C@H]1CNCCOCCOCCNC[C@H](C)NC(=O)COCCOCC(=O)N1
InChIInChI=1S/C18H36N4O6/c1-15-11-19-3-5-25-7-8-26-6-4-20-12-16(2)22-18(24)14-28-10-9-27-13-17(23)21-15/h15-16,19-20H,3-14H2,1-2H3,(H,21,23)(H,22,24)/t15-,16-/m0/s1
InChIKeyPTLUPUUUNYGBDF-HOTGVXAUSA-N
XLogP-1.75
TPSA119.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione?
The IUPAC name of trans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione (CID 15459450) is trans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione.
What is the SMILES notation for trans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione?
The canonical SMILES for trans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione is C[C@H]1CNCCOCCOCCNC[C@H](C)NC(=O)COCCOCC(=O)N1.
What is the InChIKey of trans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione?
The InChIKey is PTLUPUUUNYGBDF-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H36N4O6/c1-15-11-19-3-5-25-7-8-26-6-4-20-12-16(2)22-18(24)14-28-10-9-27-13-17(23)21-15/h15-16,19-20H,3-14H2,1-2H3,(H,21,23)(H,22,24)/t15-,16-/m0/s1.
What are the key properties of trans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione?
trans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione has a molecular weight of 404.51 g/mol, XLogP of -1.75, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(8S,21S)-8,21-dimethyl-1,4,13,16-tetraoxa-7,10,19,22-tetrazacyclotetracosane-6,23-dione is sourced from PubChem (CID 15459450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).