methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C35H53N3O6S — CID 158993490

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 158993490) has the molecular formula C35H53N3O6S and a molecular weight of 643.89 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 158993490
• Molecular Formula: C35H53N3O6S
• Molecular Weight: 643.89 g/mol
• Exact Mass: 643.37
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1nc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](C)C(C)C)OC(C)=O)sc1C(C)C
• InChI: InChI=1S/C35H53N3O6S/c1-20(2)24(8)34(41)38(10)28(21(3)4)19-29(44-25(9)39)33-37-30(31(45-33)22(5)6)32(40)36-27(17-23(7)35(42)43-11)18-26-15-13-12-14-16-26/h12-16,20-24,27-29H,17-19H2,1-11H3,(H,36,40)/t23-,24-,27+,28+,29+/m0/s1
• InChIKey: JQLKICVMIZFXBF-WJPWHUPVSA-N
• XLogP: 6.58
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.89
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 158993490) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

What is the SMILES notation for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1nc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](C)C(C)C)OC(C)=O)sc1C(C)C.

What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is JQLKICVMIZFXBF-WJPWHUPVSA-N. The full InChI is InChI=1S/C35H53N3O6S/c1-20(2)24(8)34(41)38(10)28(21(3)4)19-29(44-25(9)39)33-37-30(31(45-33)22(5)6)32(40)36-27(17-23(7)35(42)43-11)18-26-15-13-12-14-16-26/h12-16,20-24,27-29H,17-19H2,1-11H3,(H,36,40)/t23-,24-,27+,28+,29+/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 643.89 g/mol, XLogP of 6.58, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentyl]-5-propan-2-yl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 158993490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).