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

C27H42N4O3S — CID 154924260

About (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 154924260) has the molecular formula C27H42N4O3S and a molecular weight of 502.73 g/mol. Its IUPAC name is (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
• PubChem CID: 154924260
• Molecular Formula: C27H42N4O3S
• Molecular Weight: 502.73 g/mol
• Exact Mass: 502.30
• IUPAC Name: (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
• SMILES: Cc1nc(CC(=O)N2C[C@@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)cs1
• InChI: InChI=1S/C27H42N4O3S/c1-17(2)23-9-8-18(3)10-27(34)31-14-20-11-21(24(31)6-5-7-25(32)29-23)15-30(13-20)26(33)12-22-16-35-19(4)28-22/h16-18,20-21,23-24H,5-15H2,1-4H3,(H,29,32)/t18-,20+,21+,23+,24+/m1/s1
• InChIKey: HCEPHTBXCINBJT-XOTSVCCBSA-N
• XLogP: 3.80
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.73
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 154924260) is (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is Cc1nc(CC(=O)N2C[C@@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)cs1.

What is the InChIKey of (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?

The InChIKey is HCEPHTBXCINBJT-XOTSVCCBSA-N. The full InChI is InChI=1S/C27H42N4O3S/c1-17(2)23-9-8-18(3)10-27(34)31-14-20-11-21(24(31)6-5-7-25(32)29-23)15-30(13-20)26(33)12-22-16-35-19(4)28-22/h16-18,20-21,23-24H,5-15H2,1-4H3,(H,29,32)/t18-,20+,21+,23+,24+/m1/s1.

What are the key properties of (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 502.73 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 154924260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).