ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

C30H34N4O6 — CID 20769097

About ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 20769097) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
• PubChem CID: 20769097
• Molecular Formula: C30H34N4O6
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.25
• IUPAC Name: ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
• SMILES: CCOC(=O)/C=C/C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2OC)[nH]1
• InChI: InChI=1S/C30H34N4O6/c1-3-40-28(36)18-14-21(13-17-27(31)35)32-30(38)25(19-20-9-5-4-6-10-20)34-29(37)24-16-15-23(33-24)22-11-7-8-12-26(22)39-2/h4-12,14-16,18,21,25,33H,3,13,17,19H2,1-2H3,(H2,31,35)(H,32,38)(H,34,37)/b18-14+
• InChIKey: HOWRZROVSNSLDY-NBVRZTHBSA-N
• XLogP: 2.90
• TPSA: 152.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

The IUPAC name of ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 20769097) is ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

What is the SMILES notation for ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

The canonical SMILES for ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2OC)[nH]1.

What is the InChIKey of ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

The InChIKey is HOWRZROVSNSLDY-NBVRZTHBSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-3-40-28(36)18-14-21(13-17-27(31)35)32-30(38)25(19-20-9-5-4-6-10-20)34-29(37)24-16-15-23(33-24)22-11-7-8-12-26(22)39-2/h4-12,14-16,18,21,25,33H,3,13,17,19H2,1-2H3,(H2,31,35)(H,32,38)(H,34,37)/b18-14+.

What are the key properties of ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 546.62 g/mol, XLogP of 2.90, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-7-amino-4-[[2-[[5-(2-methoxyphenyl)-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 20769097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).