(1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

C28H47N5O3 — CID 155971436

IUPAC(1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCC(C)Cc1nc(CN2C[C@@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)no1
InChIInChI=1S/C28H47N5O3/c1-18(2)11-27-30-25(31-36-27)17-32-14-21-13-22(16-32)24-7-6-8-26(34)29-23(19(3)4)10-9-20(5)12-28(35)33(24)15-21/h18-24H,6-17H2,1-5H3,(H,29,34)/t20-,21+,22+,23+,24+/m1/s1
InChIKeyJRRSAITVINPRHU-DFWAIWNTSA-N
MW501.72 g/mol
LogP4.05
Rot. Bonds5

About (1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

(1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 155971436) has the molecular formula C28H47N5O3 and a molecular weight of 501.72 g/mol. Its IUPAC name is (1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

Molecular Properties

Compound Name(1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
PubChem CID155971436
Molecular FormulaC28H47N5O3
Molecular Weight501.72 g/mol
Exact Mass501.37
IUPAC Name(1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCC(C)Cc1nc(CN2C[C@@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)no1
InChIInChI=1S/C28H47N5O3/c1-18(2)11-27-30-25(31-36-27)17-32-14-21-13-22(16-32)24-7-6-8-26(34)29-23(19(3)4)10-9-20(5)12-28(35)33(24)15-21/h18-24H,6-17H2,1-5H3,(H,29,34)/t20-,21+,22+,23+,24+/m1/s1
InChIKeyJRRSAITVINPRHU-DFWAIWNTSA-N
XLogP4.05
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.72
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The IUPAC name of (1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 155971436) is (1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.
What is the SMILES notation for (1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The canonical SMILES for (1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is CC(C)Cc1nc(CN2C[C@@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)no1.
What is the InChIKey of (1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The InChIKey is JRRSAITVINPRHU-DFWAIWNTSA-N. The full InChI is InChI=1S/C28H47N5O3/c1-18(2)11-27-30-25(31-36-27)17-32-14-21-13-22(16-32)24-7-6-8-26(34)29-23(19(3)4)10-9-20(5)12-28(35)33(24)15-21/h18-24H,6-17H2,1-5H3,(H,29,34)/t20-,21+,22+,23+,24+/m1/s1.
What are the key properties of (1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
(1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 501.72 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11R,16S)-11-methyl-18-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 155971436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).