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

C33H34N4O5 — CID 10281349

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

ethyl (E,4R)-7-amino-4-[[(2R)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 10281349) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is ethyl (E,4R)-7-amino-4-[[(2R)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4R)-7-amino-4-[[(2R)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
• PubChem CID: 10281349
• Molecular Formula: C33H34N4O5
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.25
• IUPAC Name: ethyl (E,4R)-7-amino-4-[[(2R)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
• SMILES: CCOC(=O)/C=C/[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccc3ccccc23)[nH]1
• InChI: InChI=1S/C33H34N4O5/c1-2-42-31(39)20-16-24(15-19-30(34)38)35-33(41)29(21-22-9-4-3-5-10-22)37-32(40)28-18-17-27(36-28)26-14-8-12-23-11-6-7-13-25(23)26/h3-14,16-18,20,24,29,36H,2,15,19,21H2,1H3,(H2,34,38)(H,35,41)(H,37,40)/b20-16+/t24-,29-/m1/s1
• InChIKey: UKNYBYUQWJDZHT-HAQGXXKLSA-N
• XLogP: 4.05
• TPSA: 143.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-7-amino-4-[[(2R)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?

The IUPAC name of ethyl (E,4R)-7-amino-4-[[(2R)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 10281349) is ethyl (E,4R)-7-amino-4-[[(2R)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

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

The canonical SMILES for ethyl (E,4R)-7-amino-4-[[(2R)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2cccc3ccccc23)[nH]1.

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

The InChIKey is UKNYBYUQWJDZHT-HAQGXXKLSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-2-42-31(39)20-16-24(15-19-30(34)38)35-33(41)29(21-22-9-4-3-5-10-22)37-32(40)28-18-17-27(36-28)26-14-8-12-23-11-6-7-13-25(23)26/h3-14,16-18,20,24,29,36H,2,15,19,21H2,1H3,(H2,34,38)(H,35,41)(H,37,40)/b20-16+/t24-,29-/m1/s1.

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

ethyl (E,4R)-7-amino-4-[[(2R)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 566.66 g/mol, XLogP of 4.05, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4R)-7-amino-4-[[(2R)-2-[(5-naphthalen-1-yl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 10281349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).