[[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate

C36H54N4O7S — CID 123908394

About [[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate

[[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate (PubChem CID 123908394) has the molecular formula C36H54N4O7S and a molecular weight of 686.92 g/mol. Its IUPAC name is [[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate.

Molecular Properties

• Compound Name: [[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate
• PubChem CID: 123908394
• Molecular Formula: C36H54N4O7S
• Molecular Weight: 686.92 g/mol
• Exact Mass: 686.37
• IUPAC Name: [[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate
• SMILES: CCC(C)CC(=O)N(COC(=O)CC(C)C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(N)=O)cs1)C(C)C
• InChI: InChI=1S/C36H54N4O7S/c1-9-24(6)16-32(42)40(21-46-33(43)15-22(2)3)30(23(4)5)19-31(47-26(8)41)36-39-29(20-48-36)35(45)38-28(17-25(7)34(37)44)18-27-13-11-10-12-14-27/h10-14,20,22-25,28,30-31H,9,15-19,21H2,1-8H3,(H2,37,44)(H,38,45)
• InChIKey: XIODHCNCAFCWBW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 157.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.92
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate?

The IUPAC name of [[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate (CID 123908394) is [[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate.

What is the SMILES notation for [[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate?

The canonical SMILES for [[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate is CCC(C)CC(=O)N(COC(=O)CC(C)C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(N)=O)cs1)C(C)C.

What is the InChIKey of [[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate?

The InChIKey is XIODHCNCAFCWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O7S/c1-9-24(6)16-32(42)40(21-46-33(43)15-22(2)3)30(23(4)5)19-31(47-26(8)41)36-39-29(20-48-36)35(45)38-28(17-25(7)34(37)44)18-27-13-11-10-12-14-27/h10-14,20,22-25,28,30-31H,9,15-19,21H2,1-8H3,(H2,37,44)(H,38,45).

What are the key properties of [[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate?

[[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate has a molecular weight of 686.92 g/mol, XLogP of 5.83, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate is sourced from PubChem (CID 123908394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).