4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid

C34H39N5O8 — CID 67465160

About 4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid

4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid (PubChem CID 67465160) has the molecular formula C34H39N5O8 and a molecular weight of 645.71 g/mol. Its IUPAC name is 4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid
• PubChem CID: 67465160
• Molecular Formula: C34H39N5O8
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.28
• IUPAC Name: 4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(-c3ccc(C(=O)O)cc3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C34H39N5O8/c1-5-46-33(45)39-19-17-38(18-20-39)31(42)25(15-16-28(40)47-34(2,3)4)37-30(41)27-21-26(22-11-13-24(14-12-22)32(43)44)35-29(36-27)23-9-7-6-8-10-23/h6-14,21,25H,5,15-20H2,1-4H3,(H,37,41)(H,43,44)/t25-/m0/s1
• InChIKey: ASFZSZOWVNWHOY-VWLOTQADSA-N
• XLogP: 4.03
• TPSA: 168.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid?

The IUPAC name of 4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid (CID 67465160) is 4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid.

What is the SMILES notation for 4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid?

The canonical SMILES for 4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(-c3ccc(C(=O)O)cc3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of 4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid?

The InChIKey is ASFZSZOWVNWHOY-VWLOTQADSA-N. The full InChI is InChI=1S/C34H39N5O8/c1-5-46-33(45)39-19-17-38(18-20-39)31(42)25(15-16-28(40)47-34(2,3)4)37-30(41)27-21-26(22-11-13-24(14-12-22)32(43)44)35-29(36-27)23-9-7-6-8-10-23/h6-14,21,25H,5,15-20H2,1-4H3,(H,37,41)(H,43,44)/t25-/m0/s1.

What are the key properties of 4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid?

4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid has a molecular weight of 645.71 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 67465160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).