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

C38H57F3N6O8S2 — CID 145146314

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-2-methyl-3H-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-[[(3R)-4-methylmorpholine-3-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-2-methyl-3H-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate (PubChem CID 145146314) has the molecular formula C38H57F3N6O8S2 and a molecular weight of 847.04 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-2-methyl-3H-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-[[(3R)-4-methylmorpholine-3-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-2-methyl-3H-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate
• PubChem CID: 145146314
• Molecular Formula: C38H57F3N6O8S2
• Molecular Weight: 847.04 g/mol
• Exact Mass: 846.36
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-2-methyl-3H-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)C1=CSC(C)([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2COCCN2C)[C@@H](C)C2CC2)OC(C)=O)N1
• InChI: InChI=1S/C38H57F3N6O8S2/c1-20(2)27(47(8)35(51)32(22(4)24-10-11-24)44-34(50)28-17-54-13-12-46(28)7)16-30(55-23(5)48)37(6)45-26(18-57-37)33(49)42-25(14-21(3)36(52)53-9)15-31-43-29(19-56-31)38(39,40)41/h18-22,24-25,27-28,30,32,45H,10-17H2,1-9H3,(H,42,49)(H,44,50)/t21-,22-,25+,27+,28+,30+,32-,37?/m0/s1
• InChIKey: XBCNGCSHKDHZOS-LJCWKDPWSA-N
• XLogP: 3.95
• TPSA: 168.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.04
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-2-methyl-3H-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-[[(3R)-4-methylmorpholine-3-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-2-methyl-3H-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate (CID 145146314) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-2-methyl-3H-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-[[(3R)-4-methylmorpholine-3-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-2-methyl-3H-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-[[(3R)-4-methylmorpholine-3-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-2-methyl-3H-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)C1=CSC(C)([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2COCCN2C)[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-[[(3R)-4-methylmorpholine-3-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-2-methyl-3H-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate?

The InChIKey is XBCNGCSHKDHZOS-LJCWKDPWSA-N. The full InChI is InChI=1S/C38H57F3N6O8S2/c1-20(2)27(47(8)35(51)32(22(4)24-10-11-24)44-34(50)28-17-54-13-12-46(28)7)16-30(55-23(5)48)37(6)45-26(18-57-37)33(49)42-25(14-21(3)36(52)53-9)15-31-43-29(19-56-31)38(39,40)41/h18-22,24-25,27-28,30,32,45H,10-17H2,1-9H3,(H,42,49)(H,44,50)/t21-,22-,25+,27+,28+,30+,32-,37?/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-3-cyclopropyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-2-methyl-3H-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-[[(3R)-4-methylmorpholine-3-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-2-methyl-3H-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate has a molecular weight of 847.04 g/mol, XLogP of 3.95, 18 rotatable bonds, 3 hydrogen bond donors, and 13 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-[[(3R)-4-methylmorpholine-3-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-2-methyl-3H-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentanoate is sourced from PubChem (CID 145146314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).