methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate

C34H50N6O8S2 — CID 122521379

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate (PubChem CID 122521379) has the molecular formula C34H50N6O8S2 and a molecular weight of 734.94 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate
• PubChem CID: 122521379
• Molecular Formula: C34H50N6O8S2
• Molecular Weight: 734.94 g/mol
• Exact Mass: 734.31
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate
• SMILES: COC(=O)[C@@H](C)C[C@H](Cc1nc(C)cs1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)C2(NC(=O)[C@H]3COCCN3C)CC2)OC(C)=O)n1
• InChI: InChI=1S/C34H50N6O8S2/c1-19(2)25(40(7)33(45)34(9-10-34)38-30(43)26-16-47-12-11-39(26)6)15-27(48-22(5)41)31-37-24(18-50-31)29(42)36-23(13-20(3)32(44)46-8)14-28-35-21(4)17-49-28/h17-20,23,25-27H,9-16H2,1-8H3,(H,36,42)(H,38,43)/t20-,23+,25+,26+,27+/m0/s1
• InChIKey: VBZCHGQXMHPVAJ-HPVBXGQUSA-N
• XLogP: 2.91
• TPSA: 169.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate?

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate (CID 122521379) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate.

What is the SMILES notation for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate?

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate is COC(=O)[C@@H](C)C[C@H](Cc1nc(C)cs1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)C2(NC(=O)[C@H]3COCCN3C)CC2)OC(C)=O)n1.

What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate?

The InChIKey is VBZCHGQXMHPVAJ-HPVBXGQUSA-N. The full InChI is InChI=1S/C34H50N6O8S2/c1-19(2)25(40(7)33(45)34(9-10-34)38-30(43)26-16-47-12-11-39(26)6)15-27(48-22(5)41)31-37-24(18-50-31)29(42)36-23(13-20(3)32(44)46-8)14-28-35-21(4)17-49-28/h17-20,23,25-27H,9-16H2,1-8H3,(H,36,42)(H,38,43)/t20-,23+,25+,26+,27+/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate?

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate has a molecular weight of 734.94 g/mol, XLogP of 2.91, 16 rotatable bonds, 2 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-4-methyl-3-[methyl-[1-[[(3R)-4-methylmorpholine-3-carbonyl]amino]cyclopropanecarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)pentanoate is sourced from PubChem (CID 122521379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).