(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid

C36H53N7O8S — CID 122521445

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid (PubChem CID 122521445) has the molecular formula C36H53N7O8S and a molecular weight of 743.93 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid
• PubChem CID: 122521445
• Molecular Formula: C36H53N7O8S
• Molecular Weight: 743.93 g/mol
• Exact Mass: 743.37
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid
• SMILES: CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@H](CC1CC1)NC(=O)[C@H]1COCCN1C)c1nc(C(=O)N[C@@H](Cc2ncc(C)cn2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C36H53N7O8S/c1-20(2)28(43(7)35(47)26(13-24-8-9-24)40-33(46)29-18-50-11-10-42(29)6)15-30(51-23(5)44)34-41-27(19-52-34)32(45)39-25(12-22(4)36(48)49)14-31-37-16-21(3)17-38-31/h16-17,19-20,22,24-26,28-30H,8-15,18H2,1-7H3,(H,39,45)(H,40,46)(H,48,49)/t22-,25+,26-,28+,29+,30+/m0/s1
• InChIKey: OAKYYBMEXOFRFL-MMWPKASESA-N
• XLogP: 2.79
• TPSA: 193.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.93
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid (CID 122521445) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@H](CC1CC1)NC(=O)[C@H]1COCCN1C)c1nc(C(=O)N[C@@H](Cc2ncc(C)cn2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid?

The InChIKey is OAKYYBMEXOFRFL-MMWPKASESA-N. The full InChI is InChI=1S/C36H53N7O8S/c1-20(2)28(43(7)35(47)26(13-24-8-9-24)40-33(46)29-18-50-11-10-42(29)6)15-30(51-23(5)44)34-41-27(19-52-34)32(45)39-25(12-22(4)36(48)49)14-31-37-16-21(3)17-38-31/h16-17,19-20,22,24-26,28-30H,8-15,18H2,1-7H3,(H,39,45)(H,40,46)(H,48,49)/t22-,25+,26-,28+,29+,30+/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid has a molecular weight of 743.93 g/mol, XLogP of 2.79, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid is sourced from PubChem (CID 122521445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).