methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C28H41N3O6S — CID 15605749

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 15605749) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 15605749
• Molecular Formula: C28H41N3O6S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.27
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@H](O)C[C@@H](NC(=O)OC(C)(C)C)C(C)C)n1
• InChI: InChI=1S/C28H41N3O6S/c1-17(2)21(31-27(35)37-28(4,5)6)15-23(32)25-30-22(16-38-25)24(33)29-20(13-18(3)26(34)36-7)14-19-11-9-8-10-12-19/h8-12,16-18,20-21,23,32H,13-15H2,1-7H3,(H,29,33)(H,31,35)/t18-,20+,21+,23+/m0/s1
• InChIKey: WJHDKGHYYPJQBG-BWKHYTDRSA-N
• XLogP: 4.66
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 15605749) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

What is the SMILES notation for methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@H](O)C[C@@H](NC(=O)OC(C)(C)C)C(C)C)n1.

What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is WJHDKGHYYPJQBG-BWKHYTDRSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-17(2)21(31-27(35)37-28(4,5)6)15-23(32)25-30-22(16-38-25)24(33)29-20(13-18(3)26(34)36-7)14-19-11-9-8-10-12-19/h8-12,16-18,20-21,23,32H,13-15H2,1-7H3,(H,29,33)(H,31,35)/t18-,20+,21+,23+/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 547.72 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 15605749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).