(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

C28H33N5O8 — CID 67464543

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67464543) has the molecular formula C28H33N5O8 and a molecular weight of 567.60 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 67464543
• Molecular Formula: C28H33N5O8
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.23
• IUPAC Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)/C=C/c1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C28H33N5O8/c1-3-40-24(36)13-10-20-18-22(30-25(29-20)19-8-6-5-7-9-19)26(37)31-21(11-12-23(34)35)27(38)32-14-16-33(17-15-32)28(39)41-4-2/h5-10,13,18,21H,3-4,11-12,14-17H2,1-2H3,(H,31,37)(H,34,35)/b13-10+/t21-/m0/s1
• InChIKey: IPMBGYPLNAXMAY-BGVYSJOJSA-N
• XLogP: 1.98
• TPSA: 168.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 67464543) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)/C=C/c1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1.

What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is IPMBGYPLNAXMAY-BGVYSJOJSA-N. The full InChI is InChI=1S/C28H33N5O8/c1-3-40-24(36)13-10-20-18-22(30-25(29-20)19-8-6-5-7-9-19)26(37)31-21(11-12-23(34)35)27(38)32-14-16-33(17-15-32)28(39)41-4-2/h5-10,13,18,21H,3-4,11-12,14-17H2,1-2H3,(H,31,37)(H,34,35)/b13-10+/t21-/m0/s1.

What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 567.60 g/mol, XLogP of 1.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67464543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).