Methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C₃₀H₄₃N₃O₇S — CID 162451851

About Methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

Methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 162451851) has the molecular formula C₃₀H₄₃N₃O₇S and a molecular weight of 589.76 g/mol. Its IUPAC name is methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: Methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 162451851
• Molecular Formula: C₃₀H₄₃N₃O₇S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.28
• IUPAC Name: methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-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](NC(=O)OC(C)(C)C)C(C)C)OC(C)=O)n1
• InChI: InChI=1S/C30H43N3O7S/c1-18(2)23(33-29(37)40-30(5,6)7)16-25(39-20(4)34)27-32-24(17-41-27)26(35)31-22(14-19(3)28(36)38-8)15-21-12-10-9-11-13-21/h9-13,17-19,22-23,25H,14-16H2,1-8H3,(H,31,35)(H,33,37)/t19-,22-,23+,25+/m0/s1
• InChIKey: RNBLJAGUAFDMJT-KNEWOZPHSA-N
• XLogP: 5.23
• TPSA: 132.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The IUPAC name of Methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 162451851) is methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

What is the SMILES notation for Methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The canonical SMILES for Methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-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](NC(=O)OC(C)(C)C)C(C)C)OC(C)=O)n1.

What is the InChIKey of Methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is RNBLJAGUAFDMJT-KNEWOZPHSA-N. The full InChI is InChI=1S/C30H43N3O7S/c1-18(2)23(33-29(37)40-30(5,6)7)16-25(39-20(4)34)27-32-24(17-41-27)26(35)31-22(14-19(3)28(36)38-8)15-21-12-10-9-11-13-21/h9-13,17-19,22-23,25H,14-16H2,1-8H3,(H,31,35)(H,33,37)/t19-,22-,23+,25+/m0/s1.

What are the key properties of Methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

Methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 589.76 g/mol, XLogP of 5.23, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 162451851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162451851 — identifiers, structure, computed properties (public domain)

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