methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate

C37H53F3N6O7S2 — CID 122521388

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate (PubChem CID 122521388) has the molecular formula C37H53F3N6O7S2 and a molecular weight of 814.99 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate
• PubChem CID: 122521388
• Molecular Formula: C37H53F3N6O7S2
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.34
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate
• SMILES: COC(=O)[C@@H](C)C[C@H](Cc1nc(C(F)(F)F)cs1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](CC2CC2)NC(=O)[C@H]2CCCCN2C)OC(C)=O)n1
• InChI: InChI=1S/C37H53F3N6O7S2/c1-20(2)28(46(6)35(50)25(15-23-11-12-23)42-33(49)27-10-8-9-13-45(27)5)17-29(53-22(4)47)34-43-26(18-55-34)32(48)41-24(14-21(3)36(51)52-7)16-31-44-30(19-54-31)37(38,39)40/h18-21,23-25,27-29H,8-17H2,1-7H3,(H,41,48)(H,42,49)/t21-,24+,25-,27+,28+,29+/m0/s1
• InChIKey: OCOHRNZCNHJUDI-NTYDLURDSA-N
• XLogP: 5.41
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate?

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate (CID 122521388) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate.

What is the SMILES notation for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate?

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate is COC(=O)[C@@H](C)C[C@H](Cc1nc(C(F)(F)F)cs1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](CC2CC2)NC(=O)[C@H]2CCCCN2C)OC(C)=O)n1.

What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate?

The InChIKey is OCOHRNZCNHJUDI-NTYDLURDSA-N. The full InChI is InChI=1S/C37H53F3N6O7S2/c1-20(2)28(46(6)35(50)25(15-23-11-12-23)42-33(49)27-10-8-9-13-45(27)5)17-29(53-22(4)47)34-43-26(18-55-34)32(48)41-24(14-21(3)36(51)52-7)16-31-44-30(19-54-31)37(38,39)40/h18-21,23-25,27-29H,8-17H2,1-7H3,(H,41,48)(H,42,49)/t21-,24+,25-,27+,28+,29+/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate?

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate has a molecular weight of 814.99 g/mol, XLogP of 5.41, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]propanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate is sourced from PubChem (CID 122521388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).