(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid

C36H53N7O7S — CID 122521634

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid (PubChem CID 122521634) has the molecular formula C36H53N7O7S and a molecular weight of 727.93 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid
• PubChem CID: 122521634
• Molecular Formula: C36H53N7O7S
• Molecular Weight: 727.93 g/mol
• Exact Mass: 727.37
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid
• SMILES: CCN1CCCC[C@@H]1C(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ncccn2)C[C@H](C)C(=O)O)cs1)C(C)C)C1CC1
• InChI: InChI=1S/C36H53N7O7S/c1-7-43-16-9-8-11-27(43)33(46)41-31(24-12-13-24)35(47)42(6)28(21(2)3)19-29(50-23(5)44)34-40-26(20-51-34)32(45)39-25(17-22(4)36(48)49)18-30-37-14-10-15-38-30/h10,14-15,20-22,24-25,27-29,31H,7-9,11-13,16-19H2,1-6H3,(H,39,45)(H,41,46)(H,48,49)/t22-,25+,27+,28+,29+,31-/m0/s1
• InChIKey: SLSVKTHLWBGNER-CROXVIGWSA-N
• XLogP: 3.63
• TPSA: 184.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.93
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid (CID 122521634) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid is CCN1CCCC[C@@H]1C(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ncccn2)C[C@H](C)C(=O)O)cs1)C(C)C)C1CC1.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid?

The InChIKey is SLSVKTHLWBGNER-CROXVIGWSA-N. The full InChI is InChI=1S/C36H53N7O7S/c1-7-43-16-9-8-11-27(43)33(46)41-31(24-12-13-24)35(47)42(6)28(21(2)3)19-29(50-23(5)44)34-40-26(20-51-34)32(45)39-25(17-22(4)36(48)49)18-30-37-14-10-15-38-30/h10,14-15,20-22,24-25,27-29,31H,7-9,11-13,16-19H2,1-6H3,(H,39,45)(H,41,46)(H,48,49)/t22-,25+,27+,28+,29+,31-/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid has a molecular weight of 727.93 g/mol, XLogP of 3.63, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-pyrimidin-2-ylpentanoic acid is sourced from PubChem (CID 122521634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).