ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

C29H39N5O7 — CID 22977005

About ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 22977005) has the molecular formula C29H39N5O7 and a molecular weight of 569.66 g/mol. Its IUPAC name is ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
• PubChem CID: 22977005
• Molecular Formula: C29H39N5O7
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.28
• IUPAC Name: ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
• SMILES: CCOC(=O)/C=C/C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1cc(C)on1
• InChI: InChI=1S/C29H39N5O7/c1-5-40-26(36)14-12-21(11-13-25(30)35)31-27(37)23(17-20-9-7-6-8-10-20)33-28(38)22(15-18(2)3)32-29(39)24-16-19(4)41-34-24/h6-10,12,14,16,18,21-23H,5,11,13,15,17H2,1-4H3,(H2,30,35)(H,31,37)(H,32,39)(H,33,38)/b14-12+
• InChIKey: PRJDINOEQYAYIT-WYMLVPIESA-N
• XLogP: 1.72
• TPSA: 182.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

The IUPAC name of ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 22977005) is ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

What is the SMILES notation for ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

The canonical SMILES for ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1cc(C)on1.

What is the InChIKey of ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

The InChIKey is PRJDINOEQYAYIT-WYMLVPIESA-N. The full InChI is InChI=1S/C29H39N5O7/c1-5-40-26(36)14-12-21(11-13-25(30)35)31-27(37)23(17-20-9-7-6-8-10-20)33-28(38)22(15-18(2)3)32-29(39)24-16-19(4)41-34-24/h6-10,12,14,16,18,21-23H,5,11,13,15,17H2,1-4H3,(H2,30,35)(H,31,37)(H,32,39)(H,33,38)/b14-12+.

What are the key properties of ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 569.66 g/mol, XLogP of 1.72, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-7-amino-4-[[2-[[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 22977005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).