methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate

C36H54N6O8S2 — CID 122521508

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate (PubChem CID 122521508) has the molecular formula C36H54N6O8S2 and a molecular weight of 763.00 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate
• PubChem CID: 122521508
• Molecular Formula: C36H54N6O8S2
• Molecular Weight: 763.00 g/mol
• Exact Mass: 762.34
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate
• SMILES: COC(=O)[C@@H](C)C[C@H](Cc1nc(C)cs1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)C2COC2)OC(C)=O)n1
• InChI: InChI=1S/C36H54N6O8S2/c1-20(2)28(42(7)35(46)31(24-16-49-17-24)40-33(45)27-11-9-10-12-41(27)6)15-29(50-23(5)43)34-39-26(19-52-34)32(44)38-25(13-21(3)36(47)48-8)14-30-37-22(4)18-51-30/h18-21,24-25,27-29,31H,9-17H2,1-8H3,(H,38,44)(H,40,45)/t21-,25+,27+,28+,29+,31-/m0/s1
• InChIKey: ASRZUPKCDQYVQR-SVBBIMLTSA-N
• XLogP: 3.54
• TPSA: 169.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.00
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate?

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate (CID 122521508) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate.

What is the SMILES notation for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate?

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate is COC(=O)[C@@H](C)C[C@H](Cc1nc(C)cs1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)C2COC2)OC(C)=O)n1.

What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate?

The InChIKey is ASRZUPKCDQYVQR-SVBBIMLTSA-N. The full InChI is InChI=1S/C36H54N6O8S2/c1-20(2)28(42(7)35(46)31(24-16-49-17-24)40-33(45)27-11-9-10-12-41(27)6)15-29(50-23(5)43)34-39-26(19-52-34)32(44)38-25(13-21(3)36(47)48-8)14-30-37-22(4)18-51-30/h18-21,24-25,27-29,31H,9-17H2,1-8H3,(H,38,44)(H,40,45)/t21-,25+,27+,28+,29+,31-/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate?

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate has a molecular weight of 763.00 g/mol, XLogP of 3.54, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-(oxetan-3-yl)acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate is sourced from PubChem (CID 122521508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).