trans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane

C28H41NO4 — CID 102141602

IUPACtrans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESCC(N1C[C@@H](c2ccccc2)OCCOCCOCCO[C@H](c2ccccc2)C1)C(C)(C)C
InChIInChI=1S/C28H41NO4/c1-23(28(2,3)4)29-21-26(24-11-7-5-8-12-24)32-19-17-30-15-16-31-18-20-33-27(22-29)25-13-9-6-10-14-25/h5-14,23,26-27H,15-22H2,1-4H3/t23?,26-,27-/m0/s1
InChIKeyZQCQZYCORFRFBS-ZROWWJAZSA-N
MW455.64 g/mol
LogP5.29
Rot. Bonds3

About trans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane

trans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane (PubChem CID 102141602) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is trans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane.

Molecular Properties

Compound Nametrans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane
PubChem CID102141602
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Nametrans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESCC(N1C[C@@H](c2ccccc2)OCCOCCOCCO[C@H](c2ccccc2)C1)C(C)(C)C
InChIInChI=1S/C28H41NO4/c1-23(28(2,3)4)29-21-26(24-11-7-5-8-12-24)32-19-17-30-15-16-31-18-20-33-27(22-29)25-13-9-6-10-14-25/h5-14,23,26-27H,15-22H2,1-4H3/t23?,26-,27-/m0/s1
InChIKeyZQCQZYCORFRFBS-ZROWWJAZSA-N
XLogP5.29
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze trans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The IUPAC name of trans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane (CID 102141602) is trans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane.
What is the SMILES notation for trans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The canonical SMILES for trans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane is CC(N1C[C@@H](c2ccccc2)OCCOCCOCCO[C@H](c2ccccc2)C1)C(C)(C)C.
What is the InChIKey of trans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The InChIKey is ZQCQZYCORFRFBS-ZROWWJAZSA-N. The full InChI is InChI=1S/C28H41NO4/c1-23(28(2,3)4)29-21-26(24-11-7-5-8-12-24)32-19-17-30-15-16-31-18-20-33-27(22-29)25-13-9-6-10-14-25/h5-14,23,26-27H,15-22H2,1-4H3/t23?,26-,27-/m0/s1.
What are the key properties of trans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane?
trans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane has a molecular weight of 455.64 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(11R,15R)-13-(3,3-dimethylbutan-2-yl)-11,15-diphenyl-1,4,7,10-tetraoxa-13-azacyclopentadecane is sourced from PubChem (CID 102141602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).