4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid

C33H38N6O10 — CID 67463080

About 4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid

4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid (PubChem CID 67463080) has the molecular formula C33H38N6O10 and a molecular weight of 678.70 g/mol. Its IUPAC name is 4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid.

Molecular Properties

• Compound Name: 4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid
• PubChem CID: 67463080
• Molecular Formula: C33H38N6O10
• Molecular Weight: 678.70 g/mol
• Exact Mass: 678.26
• IUPAC Name: 4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N[C@@H](CC(=O)O)c3ccccc3)nc(-c3ccccc3)n2)CC1.O=CO
• InChI: InChI=1S/C32H36N6O8.CH2O2/c1-2-46-32(45)38-17-15-37(16-18-38)31(44)23(13-14-27(39)40)35-30(43)25-19-26(36-29(34-25)22-11-7-4-8-12-22)33-24(20-28(41)42)21-9-5-3-6-10-21;2-1-3/h3-12,19,23-24H,2,13-18,20H2,1H3,(H,35,43)(H,39,40)(H,41,42)(H,33,34,36);1H,(H,2,3)/t23?,24-;/m0./s1
• InChIKey: MTAHJUBJITZMLG-ZAPAOSNUSA-N
• XLogP: 2.74
• TPSA: 228.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.70
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid?

The IUPAC name of 4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid (CID 67463080) is 4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid.

What is the SMILES notation for 4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid?

The canonical SMILES for 4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N[C@@H](CC(=O)O)c3ccccc3)nc(-c3ccccc3)n2)CC1.O=CO.

What is the InChIKey of 4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid?

The InChIKey is MTAHJUBJITZMLG-ZAPAOSNUSA-N. The full InChI is InChI=1S/C32H36N6O8.CH2O2/c1-2-46-32(45)38-17-15-37(16-18-38)31(44)23(13-14-27(39)40)35-30(43)25-19-26(36-29(34-25)22-11-7-4-8-12-22)33-24(20-28(41)42)21-9-5-3-6-10-21;2-1-3/h3-12,19,23-24H,2,13-18,20H2,1H3,(H,35,43)(H,39,40)(H,41,42)(H,33,34,36);1H,(H,2,3)/t23?,24-;/m0./s1.

What are the key properties of 4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid?

4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid has a molecular weight of 678.70 g/mol, XLogP of 2.74, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;formic acid is sourced from PubChem (CID 67463080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).