ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate

C33H39N3O6 — CID 15959296

About ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate

ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate (PubChem CID 15959296) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate
• PubChem CID: 15959296
• Molecular Formula: C33H39N3O6
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.28
• IUPAC Name: ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C33H39N3O6/c1-5-41-30(38)17-16-27(20-25-14-10-7-11-15-25)34-32(39)26(19-24-12-8-6-9-13-24)21-29(37)31(22(2)3)35-33(40)28-18-23(4)42-36-28/h6-18,22,26-27,31H,5,19-21H2,1-4H3,(H,34,39)(H,35,40)/b17-16+/t26-,27-,31+/m1/s1
• InChIKey: ZNJXQWIARYSQOT-INZYYWFGSA-N
• XLogP: 4.40
• TPSA: 127.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate (CID 15959296) is ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate is CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccccc1.

What is the InChIKey of ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate?

The InChIKey is ZNJXQWIARYSQOT-INZYYWFGSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-5-41-30(38)17-16-27(20-25-14-10-7-11-15-25)34-32(39)26(19-24-12-8-6-9-13-24)21-29(37)31(22(2)3)35-33(40)28-18-23(4)42-36-28/h6-18,22,26-27,31H,5,19-21H2,1-4H3,(H,34,39)(H,35,40)/b17-16+/t26-,27-,31+/m1/s1.

What are the key properties of ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate?

ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate has a molecular weight of 573.69 g/mol, XLogP of 4.40, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate is sourced from PubChem (CID 15959296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).