trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone

C14H24N4O6 — CID 101007603

IUPACtrans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone
SMILESC[C@@H]1NC(=O)COCC(=O)N[C@@H](C)C(=O)NCCOCCNC1=O
InChIInChI=1S/C14H24N4O6/c1-9-13(21)15-3-5-23-6-4-16-14(22)10(2)18-12(20)8-24-7-11(19)17-9/h9-10H,3-8H2,1-2H3,(H,15,21)(H,16,22)(H,17,19)(H,18,20)/t9-,10-/m0/s1
InChIKeyCECYEBHRTUPAPH-UWVGGRQHSA-N
MW344.37 g/mol
LogP-2.72
Rot. Bonds

About trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone

trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone (PubChem CID 101007603) has the molecular formula C14H24N4O6 and a molecular weight of 344.37 g/mol. Its IUPAC name is trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone.

Molecular Properties

Compound Nametrans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone
PubChem CID101007603
Molecular FormulaC14H24N4O6
Molecular Weight344.37 g/mol
Exact Mass344.17
IUPAC Nametrans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone
SMILESC[C@@H]1NC(=O)COCC(=O)N[C@@H](C)C(=O)NCCOCCNC1=O
InChIInChI=1S/C14H24N4O6/c1-9-13(21)15-3-5-23-6-4-16-14(22)10(2)18-12(20)8-24-7-11(19)17-9/h9-10H,3-8H2,1-2H3,(H,15,21)(H,16,22)(H,17,19)(H,18,20)/t9-,10-/m0/s1
InChIKeyCECYEBHRTUPAPH-UWVGGRQHSA-N
XLogP-2.72
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 5-2.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone?
The IUPAC name of trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone (CID 101007603) is trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone.
What is the SMILES notation for trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone?
The canonical SMILES for trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone is C[C@@H]1NC(=O)COCC(=O)N[C@@H](C)C(=O)NCCOCCNC1=O.
What is the InChIKey of trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone?
The InChIKey is CECYEBHRTUPAPH-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H24N4O6/c1-9-13(21)15-3-5-23-6-4-16-14(22)10(2)18-12(20)8-24-7-11(19)17-9/h9-10H,3-8H2,1-2H3,(H,15,21)(H,16,22)(H,17,19)(H,18,20)/t9-,10-/m0/s1.
What are the key properties of trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone?
trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone has a molecular weight of 344.37 g/mol, XLogP of -2.72, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone is sourced from PubChem (CID 101007603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).