Methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate

C₃₅H₄₇N₃O₆S — CID 156516344

About Methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate

Methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate (PubChem CID 156516344) has the molecular formula C₃₅H₄₇N₃O₆S and a molecular weight of 637.84 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate.

Molecular Properties

• Compound Name: Methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate
• PubChem CID: 156516344
• Molecular Formula: C₃₅H₄₇N₃O₆S
• Molecular Weight: 637.84 g/mol
• Exact Mass: 637.32
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate
• SMILES: COC(=O)[C@@H](C)C[C@H](Cc1ccc2ccccc2c1)NC(=O)c1csc([C@@H](CC(C(C)C)N(C)C(=O)CC(C)C)OC(C)=O)n1
• InChI: InChI=1S/C35H47N3O6S/c1-21(2)15-32(40)38(7)30(22(3)4)19-31(44-24(6)39)34-37-29(20-45-34)33(41)36-28(16-23(5)35(42)43-8)18-25-13-14-26-11-9-10-12-27(26)17-25/h9-14,17,20-23,28,30-31H,15-16,18-19H2,1-8H3,(H,36,41)/t23-,28+,30?,31+/m0/s1
• InChIKey: KKIRPADIZOGRCQ-FARJEFPGSA-N
• XLogP: 6.36
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.84
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate?

The IUPAC name of Methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate (CID 156516344) is methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate.

What is the SMILES notation for Methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate?

The canonical SMILES for Methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate is COC(=O)[C@@H](C)C[C@H](Cc1ccc2ccccc2c1)NC(=O)c1csc([C@@H](CC(C(C)C)N(C)C(=O)CC(C)C)OC(C)=O)n1.

What is the InChIKey of Methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate?

The InChIKey is KKIRPADIZOGRCQ-FARJEFPGSA-N. The full InChI is InChI=1S/C35H47N3O6S/c1-21(2)15-32(40)38(7)30(22(3)4)19-31(44-24(6)39)34-37-29(20-45-34)33(41)36-28(16-23(5)35(42)43-8)18-25-13-14-26-11-9-10-12-27(26)17-25/h9-14,17,20-23,28,30-31H,15-16,18-19H2,1-8H3,(H,36,41)/t23-,28+,30?,31+/m0/s1.

What are the key properties of Methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate?

Methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate has a molecular weight of 637.84 g/mol, XLogP of 6.36, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate is sourced from PubChem (CID 156516344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156516344 — identifiers, structure, computed properties (public domain)

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