ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate

C25H36N2O5S — CID 137407060

About ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate (PubChem CID 137407060) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 137407060
• Molecular Formula: C25H36N2O5S
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.23
• IUPAC Name: ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)OCc2ccccc2)n1
• InChI: InChI=1S/C25H36N2O5S/c1-8-30-23(28)19-16-33-22(26-19)21(31-15-18-12-10-9-11-13-18)14-20(17(2)3)27(7)24(29)32-25(4,5)6/h9-13,16-17,20-21H,8,14-15H2,1-7H3/t20-,21-/m1/s1
• InChIKey: HQNIESWRODGYHC-NHCUHLMSSA-N
• XLogP: 5.86
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate (CID 137407060) is ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)OCc2ccccc2)n1.

What is the InChIKey of ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is HQNIESWRODGYHC-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H36N2O5S/c1-8-30-23(28)19-16-33-22(26-19)21(31-15-18-12-10-9-11-13-18)14-20(17(2)3)27(7)24(29)32-25(4,5)6/h9-13,16-17,20-21H,8,14-15H2,1-7H3/t20-,21-/m1/s1.

What are the key properties of ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate?

ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 476.64 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 137407060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).