methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C37H53N5O7S — CID 122521419

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 122521419) has the molecular formula C37H53N5O7S and a molecular weight of 711.93 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-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-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 122521419
• Molecular Formula: C37H53N5O7S
• Molecular Weight: 711.93 g/mol
• Exact Mass: 711.37
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCN2C)C2CC2)OC(C)=O)n1
• InChI: InChI=1S/C37H53N5O7S/c1-22(2)30(42(6)36(46)32(26-15-16-26)40-34(45)29-14-11-17-41(29)5)20-31(49-24(4)43)35-39-28(21-50-35)33(44)38-27(18-23(3)37(47)48-7)19-25-12-9-8-10-13-25/h8-10,12-13,21-23,26-27,29-32H,11,14-20H2,1-7H3,(H,38,44)(H,40,45)/t23-,27+,29+,30+,31+,32-/m0/s1
• InChIKey: LILJYURXDAFOMS-XWPXHHJHSA-N
• XLogP: 4.15
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.93
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-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-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 122521419) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-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-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-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-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCN2C)C2CC2)OC(C)=O)n1.

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

The InChIKey is LILJYURXDAFOMS-XWPXHHJHSA-N. The full InChI is InChI=1S/C37H53N5O7S/c1-22(2)30(42(6)36(46)32(26-15-16-26)40-34(45)29-14-11-17-41(29)5)20-31(49-24(4)43)35-39-28(21-50-35)33(44)38-27(18-23(3)37(47)48-7)19-25-12-9-8-10-13-25/h8-10,12-13,21-23,26-27,29-32H,11,14-20H2,1-7H3,(H,38,44)(H,40,45)/t23-,27+,29+,30+,31+,32-/m0/s1.

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

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 711.93 g/mol, XLogP of 4.15, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 122521419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).