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

C38H55F3N6O7S2 — CID 122521516

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-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,3S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate (PubChem CID 122521516) has the molecular formula C38H55F3N6O7S2 and a molecular weight of 829.02 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-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,3S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate
• PubChem CID: 122521516
• Molecular Formula: C38H55F3N6O7S2
• Molecular Weight: 829.02 g/mol
• Exact Mass: 828.35
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-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](NC(=O)[C@H]2CCCCN2C)[C@@H](C)C2CC2)OC(C)=O)n1
• InChI: InChI=1S/C38H55F3N6O7S2/c1-20(2)28(47(7)36(51)32(22(4)24-12-13-24)45-34(50)27-11-9-10-14-46(27)6)17-29(54-23(5)48)35-43-26(18-56-35)33(49)42-25(15-21(3)37(52)53-8)16-31-44-30(19-55-31)38(39,40)41/h18-22,24-25,27-29,32H,9-17H2,1-8H3,(H,42,49)(H,45,50)/t21-,22-,25+,27+,28+,29+,32-/m0/s1
• InChIKey: SAUGKXORZSECEZ-ZPBSOYPHSA-N
• XLogP: 5.65
• TPSA: 160.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.02
LogP ≤ 5	5.65
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,3S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-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,3S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate (CID 122521516) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-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,3S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-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,3S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-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](NC(=O)[C@H]2CCCCN2C)[C@@H](C)C2CC2)OC(C)=O)n1.

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

The InChIKey is SAUGKXORZSECEZ-ZPBSOYPHSA-N. The full InChI is InChI=1S/C38H55F3N6O7S2/c1-20(2)28(47(7)36(51)32(22(4)24-12-13-24)45-34(50)27-11-9-10-14-46(27)6)17-29(54-23(5)48)35-43-26(18-56-35)33(49)42-25(15-21(3)37(52)53-8)16-31-44-30(19-55-31)38(39,40)41/h18-22,24-25,27-29,32H,9-17H2,1-8H3,(H,42,49)(H,45,50)/t21-,22-,25+,27+,28+,29+,32-/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-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,3S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-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 829.02 g/mol, XLogP of 5.65, 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,3S)-3-cyclopropyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-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 122521516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).