methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C38H55N5O7S — CID 122521613

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 122521613) has the molecular formula C38H55N5O7S and a molecular weight of 725.95 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 122521613
• Molecular Formula: C38H55N5O7S
• Molecular Weight: 725.95 g/mol
• Exact Mass: 725.38
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]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](C[C@H](C(C)C)N(C)C(=O)C2(NC(=O)[C@H]3CCCCN3C)CCC2)OC(C)=O)n1
• InChI: InChI=1S/C38H55N5O7S/c1-24(2)31(43(6)37(48)38(17-13-18-38)41-34(46)30-16-11-12-19-42(30)5)22-32(50-26(4)44)35-40-29(23-51-35)33(45)39-28(20-25(3)36(47)49-7)21-27-14-9-8-10-15-27/h8-10,14-15,23-25,28,30-32H,11-13,16-22H2,1-7H3,(H,39,45)(H,41,46)/t25-,28+,30+,31+,32+/m0/s1
• InChIKey: LNYFUFRCOQNPPN-AVJPYTMQSA-N
• XLogP: 4.68
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.95
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 122521613) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]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-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]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](C[C@H](C(C)C)N(C)C(=O)C2(NC(=O)[C@H]3CCCCN3C)CCC2)OC(C)=O)n1.

What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is LNYFUFRCOQNPPN-AVJPYTMQSA-N. The full InChI is InChI=1S/C38H55N5O7S/c1-24(2)31(43(6)37(48)38(17-13-18-38)41-34(46)30-16-11-12-19-42(30)5)22-32(50-26(4)44)35-40-29(23-51-35)33(45)39-28(20-25(3)36(47)49-7)21-27-14-9-8-10-15-27/h8-10,14-15,23-25,28,30-32H,11-13,16-22H2,1-7H3,(H,39,45)(H,41,46)/t25-,28+,30+,31+,32+/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 725.95 g/mol, XLogP of 4.68, 16 rotatable bonds, 2 hydrogen bond donors, and 10 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-[1-[[(2R)-1-methylpiperidine-2-carbonyl]amino]cyclobutanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 122521613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).