ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate

C33H40N6O6 — CID 118242166

About ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate

ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate (PubChem CID 118242166) has the molecular formula C33H40N6O6 and a molecular weight of 616.72 g/mol. Its IUPAC name is ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
• PubChem CID: 118242166
• Molecular Formula: C33H40N6O6
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.30
• IUPAC Name: ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(-c2cccnc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C33H40N6O6/c1-5-45-30(43)15-28(22-9-21(20-7-6-8-34-16-20)10-24(11-22)33(2,3)4)39-29(42)19-35-31(44)23-12-25(14-26(40)13-23)38-32-36-17-27(41)18-37-32/h6-14,16,27-28,40-41H,5,15,17-19H2,1-4H3,(H,35,44)(H,39,42)(H2,36,37,38)/t28-/m0/s1
• InChIKey: VISIUJKQHMEFOM-NDEPHWFRSA-N
• XLogP: 3.02
• TPSA: 174.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate (CID 118242166) is ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(-c2cccnc2)cc(C(C)(C)C)c1.

What is the InChIKey of ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

The InChIKey is VISIUJKQHMEFOM-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H40N6O6/c1-5-45-30(43)15-28(22-9-21(20-7-6-8-34-16-20)10-24(11-22)33(2,3)4)39-29(42)19-35-31(44)23-12-25(14-26(40)13-23)38-32-36-17-27(41)18-37-32/h6-14,16,27-28,40-41H,5,15,17-19H2,1-4H3,(H,35,44)(H,39,42)(H2,36,37,38)/t28-/m0/s1.

What are the key properties of ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate?

ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate has a molecular weight of 616.72 g/mol, XLogP of 3.02, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 118242166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).