ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate

C29H47N3O6S — CID 160864893

About ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 160864893) has the molecular formula C29H47N3O6S and a molecular weight of 565.78 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 160864893
• Molecular Formula: C29H47N3O6S
• Molecular Weight: 565.78 g/mol
• Exact Mass: 565.32
• IUPAC Name: ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1
• InChI: InChI=1S/C29H47N3O6S/c1-9-19(5)21(15-25(34)23-13-11-12-14-31(23)7)28(35)32(8)24(18(3)4)16-26(38-20(6)33)27-30-22(17-39-27)29(36)37-10-2/h17-19,21,23-24,26H,9-16H2,1-8H3/t19-,21-,23+,24+,26+/m0/s1
• InChIKey: SKZBHPRBCRRCFG-YGYHHUFDSA-N
• XLogP: 4.90
• TPSA: 106.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.78
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (CID 160864893) is ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1.

What is the InChIKey of ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is SKZBHPRBCRRCFG-YGYHHUFDSA-N. The full InChI is InChI=1S/C29H47N3O6S/c1-9-19(5)21(15-25(34)23-13-11-12-14-31(23)7)28(35)32(8)24(18(3)4)16-26(38-20(6)33)27-30-22(17-39-27)29(36)37-10-2/h17-19,21,23-24,26H,9-16H2,1-8H3/t19-,21-,23+,24+,26+/m0/s1.

What are the key properties of ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 565.78 g/mol, XLogP of 4.90, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 160864893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).