2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C26H30N8O9S — CID 22103323

About 2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 22103323) has the molecular formula C26H30N8O9S and a molecular weight of 630.64 g/mol. Its IUPAC name is 2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 22103323
• Molecular Formula: C26H30N8O9S
• Molecular Weight: 630.64 g/mol
• Exact Mass: 630.19
• IUPAC Name: 2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CCOC(=O)CCc1cc(Oc2nc(S(C)(=O)=O)nc(NC(Cc3cnc[nH]3)C(=O)O)c2[N+](=O)[O-])cc(C2NC=CCN2)c1
• InChI: InChI=1S/C26H30N8O9S/c1-3-42-20(35)6-5-15-9-16(22-28-7-4-8-29-22)11-18(10-15)43-24-21(34(38)39)23(32-26(33-24)44(2,40)41)31-19(25(36)37)12-17-13-27-14-30-17/h4,7,9-11,13-14,19,22,28-29H,3,5-6,8,12H2,1-2H3,(H,27,30)(H,36,37)(H,31,32,33)
• InChIKey: CZQGFJWKSFLAEQ-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 240.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.64
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 22103323) is 2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCOC(=O)CCc1cc(Oc2nc(S(C)(=O)=O)nc(NC(Cc3cnc[nH]3)C(=O)O)c2[N+](=O)[O-])cc(C2NC=CCN2)c1.

What is the InChIKey of 2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is CZQGFJWKSFLAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O9S/c1-3-42-20(35)6-5-15-9-16(22-28-7-4-8-29-22)11-18(10-15)43-24-21(34(38)39)23(32-26(33-24)44(2,40)41)31-19(25(36)37)12-17-13-27-14-30-17/h4,7,9-11,13-14,19,22,28-29H,3,5-6,8,12H2,1-2H3,(H,27,30)(H,36,37)(H,31,32,33).

What are the key properties of 2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 630.64 g/mol, XLogP of 1.61, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-(3-ethoxy-3-oxopropyl)-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 22103323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).