ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate

C28H30ClN3O5 — CID 10279791

About ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 10279791) has the molecular formula C28H30ClN3O5 and a molecular weight of 524.02 g/mol. Its IUPAC name is ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
• PubChem CID: 10279791
• Molecular Formula: C28H30ClN3O5
• Molecular Weight: 524.02 g/mol
• Exact Mass: 523.19
• IUPAC Name: ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
• SMILES: C#CC[C@@H](CC(=O)c1ccc(-c2ccccc2Cl)[nH]1)C(=O)N[C@@H](/C=C/C(=O)OCC)C[C@H]1CCNC1=O
• InChI: InChI=1S/C28H30ClN3O5/c1-3-7-18(17-25(33)24-12-11-23(32-24)21-8-5-6-9-22(21)29)28(36)31-20(10-13-26(34)37-4-2)16-19-14-15-30-27(19)35/h1,5-6,8-13,18-20,32H,4,7,14-17H2,2H3,(H,30,35)(H,31,36)/b13-10+/t18-,19+,20-/m0/s1
• InChIKey: PYFQGARBMXDCRY-FRMPJASGSA-N
• XLogP: 3.68
• TPSA: 117.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The IUPAC name of ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 10279791) is ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate.

What is the SMILES notation for ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The canonical SMILES for ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate is C#CC[C@@H](CC(=O)c1ccc(-c2ccccc2Cl)[nH]1)C(=O)N[C@@H](/C=C/C(=O)OCC)C[C@H]1CCNC1=O.

What is the InChIKey of ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The InChIKey is PYFQGARBMXDCRY-FRMPJASGSA-N. The full InChI is InChI=1S/C28H30ClN3O5/c1-3-7-18(17-25(33)24-12-11-23(32-24)21-8-5-6-9-22(21)29)28(36)31-20(10-13-26(34)37-4-2)16-19-14-15-30-27(19)35/h1,5-6,8-13,18-20,32H,4,7,14-17H2,2H3,(H,30,35)(H,31,36)/b13-10+/t18-,19+,20-/m0/s1.

What are the key properties of ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate?

ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 524.02 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4R)-4-[[(2S)-2-[2-[5-(2-chlorophenyl)-1H-pyrrol-2-yl]-2-oxoethyl]pent-4-ynoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 10279791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).