(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-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid

C36H50F3N7O8S — CID 122521483

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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid (PubChem CID 122521483) has the molecular formula C36H50F3N7O8S and a molecular weight of 797.90 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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid
• PubChem CID: 122521483
• Molecular Formula: C36H50F3N7O8S
• Molecular Weight: 797.90 g/mol
• Exact Mass: 797.34
• 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-(trifluoromethyl)pyrimidin-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(F)(F)F)cn2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C36H50F3N7O8S/c1-19(2)27(46(6)34(50)25(12-22-7-8-22)43-32(49)28-17-53-10-9-45(28)5)14-29(54-21(4)47)33-44-26(18-55-33)31(48)42-24(11-20(3)35(51)52)13-30-40-15-23(16-41-30)36(37,38)39/h15-16,18-20,22,24-25,27-29H,7-14,17H2,1-6H3,(H,42,48)(H,43,49)(H,51,52)/t20-,24+,25-,27+,28+,29+/m0/s1
• InChIKey: GRESYHWSVMVZMW-KZLRYXQFSA-N
• XLogP: 3.50
• TPSA: 193.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.90
LogP ≤ 5	3.50
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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid (CID 122521483) 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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-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(F)(F)F)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-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid?

The InChIKey is GRESYHWSVMVZMW-KZLRYXQFSA-N. The full InChI is InChI=1S/C36H50F3N7O8S/c1-19(2)27(46(6)34(50)25(12-22-7-8-22)43-32(49)28-17-53-10-9-45(28)5)14-29(54-21(4)47)33-44-26(18-55-33)31(48)42-24(11-20(3)35(51)52)13-30-40-15-23(16-41-30)36(37,38)39/h15-16,18-20,22,24-25,27-29H,7-14,17H2,1-6H3,(H,42,48)(H,43,49)(H,51,52)/t20-,24+,25-,27+,28+,29+/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-(trifluoromethyl)pyrimidin-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-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid has a molecular weight of 797.90 g/mol, XLogP of 3.50, 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-(trifluoromethyl)pyrimidin-2-yl]pentanoic acid is sourced from PubChem (CID 122521483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).