(2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione

C21H28N6O4 — CID 122164885

IUPAC(2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione
SMILESCCC1N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2nnc1o2
InChIInChI=1S/C21H28N6O4/c1-4-15-21-27-26-20(31-21)13(3)24-19(30)16(10-14-8-6-5-7-9-14)25-17(28)11-22-18(29)12(2)23-15/h5-9,12-13,15-16,23H,4,10-11H2,1-3H3,(H,22,29)(H,24,30)(H,25,28)/t12-,13-,15?,16-/m0/s1
InChIKeyBTHOIQFNMFPYKC-KVROMUSXSA-N
MW428.49 g/mol
LogP0.53
Rot. Bonds3

About (2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione

(2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione (PubChem CID 122164885) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione.

Molecular Properties

Compound Name(2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione
PubChem CID122164885
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name(2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione
SMILESCCC1N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2nnc1o2
InChIInChI=1S/C21H28N6O4/c1-4-15-21-27-26-20(31-21)13(3)24-19(30)16(10-14-8-6-5-7-9-14)25-17(28)11-22-18(29)12(2)23-15/h5-9,12-13,15-16,23H,4,10-11H2,1-3H3,(H,22,29)(H,24,30)(H,25,28)/t12-,13-,15?,16-/m0/s1
InChIKeyBTHOIQFNMFPYKC-KVROMUSXSA-N
XLogP0.53
TPSA138.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione?
The IUPAC name of (2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione (CID 122164885) is (2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione.
What is the SMILES notation for (2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione?
The canonical SMILES for (2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione is CCC1N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2nnc1o2.
What is the InChIKey of (2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione?
The InChIKey is BTHOIQFNMFPYKC-KVROMUSXSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-4-15-21-27-26-20(31-21)13(3)24-19(30)16(10-14-8-6-5-7-9-14)25-17(28)11-22-18(29)12(2)23-15/h5-9,12-13,15-16,23H,4,10-11H2,1-3H3,(H,22,29)(H,24,30)(H,25,28)/t12-,13-,15?,16-/m0/s1.
What are the key properties of (2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione?
(2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione has a molecular weight of 428.49 g/mol, XLogP of 0.53, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,11S)-5-benzyl-13-ethyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione is sourced from PubChem (CID 122164885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).