ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

C29H38N4O6S — CID 22977000

About ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 22977000) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
• PubChem CID: 22977000
• Molecular Formula: C29H38N4O6S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.25
• IUPAC Name: ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
• SMILES: CCOC(=O)/C=C/C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1cccs1)C(C)(C)C
• InChI: InChI=1S/C29H38N4O6S/c1-5-39-24(35)16-14-20(13-15-23(30)34)31-26(36)21(18-19-10-7-6-8-11-19)32-28(38)25(29(2,3)4)33-27(37)22-12-9-17-40-22/h6-12,14,16-17,20-21,25H,5,13,15,18H2,1-4H3,(H2,30,34)(H,31,36)(H,32,38)(H,33,37)/b16-14+
• InChIKey: NDBZGAYLCXAZGE-JQIJEIRASA-N
• XLogP: 2.49
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
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)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

The IUPAC name of ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 22977000) is ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

What is the SMILES notation for ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

The canonical SMILES for ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1cccs1)C(C)(C)C.

What is the InChIKey of ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

The InChIKey is NDBZGAYLCXAZGE-JQIJEIRASA-N. The full InChI is InChI=1S/C29H38N4O6S/c1-5-39-24(35)16-14-20(13-15-23(30)34)31-26(36)21(18-19-10-7-6-8-11-19)32-28(38)25(29(2,3)4)33-27(37)22-12-9-17-40-22/h6-12,14,16-17,20-21,25H,5,13,15,18H2,1-4H3,(H2,30,34)(H,31,36)(H,32,38)(H,33,37)/b16-14+.

What are the key properties of ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 570.71 g/mol, XLogP of 2.49, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 22977000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).