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

C14H28N4O4 — CID 11120660

IUPACtrans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,17-dione
SMILESC[C@H]1CNCCOCCNC[C@H](C)NC(=O)COCC(=O)N1
InChIInChI=1S/C14H28N4O4/c1-11-7-15-3-5-21-6-4-16-8-12(2)18-14(20)10-22-9-13(19)17-11/h11-12,15-16H,3-10H2,1-2H3,(H,17,19)(H,18,20)/t11-,12-/m0/s1
InChIKeyHCMHILOOPCDMSM-RYUDHWBXSA-N
MW316.40 g/mol
LogP-1.78
Rot. Bonds

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

trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,17-dione (PubChem CID 11120660) has the molecular formula C14H28N4O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,17-dione.

Molecular Properties

Compound Nametrans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,17-dione
PubChem CID11120660
Molecular FormulaC14H28N4O4
Molecular Weight316.40 g/mol
Exact Mass316.21
IUPAC Nametrans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,17-dione
SMILESC[C@H]1CNCCOCCNC[C@H](C)NC(=O)COCC(=O)N1
InChIInChI=1S/C14H28N4O4/c1-11-7-15-3-5-21-6-4-16-8-12(2)18-14(20)10-22-9-13(19)17-11/h11-12,15-16H,3-10H2,1-2H3,(H,17,19)(H,18,20)/t11-,12-/m0/s1
InChIKeyHCMHILOOPCDMSM-RYUDHWBXSA-N
XLogP-1.78
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,17-dione with MolForge

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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-3,17-dione?
The IUPAC name of trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,17-dione (CID 11120660) is trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,17-dione.
What is the SMILES notation for trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,17-dione?
The canonical SMILES for trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,17-dione is C[C@H]1CNCCOCCNC[C@H](C)NC(=O)COCC(=O)N1.
What is the InChIKey of trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,17-dione?
The InChIKey is HCMHILOOPCDMSM-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H28N4O4/c1-11-7-15-3-5-21-6-4-16-8-12(2)18-14(20)10-22-9-13(19)17-11/h11-12,15-16H,3-10H2,1-2H3,(H,17,19)(H,18,20)/t11-,12-/m0/s1.
What are the key properties of trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,17-dione?
trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,17-dione has a molecular weight of 316.40 g/mol, XLogP of -1.78, 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-3,17-dione is sourced from PubChem (CID 11120660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).