[6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C35H38N4O7 — CID 70662773

About [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

[6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 70662773) has the molecular formula C35H38N4O7 and a molecular weight of 626.71 g/mol. Its IUPAC name is [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

• Compound Name: [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
• PubChem CID: 70662773
• Molecular Formula: C35H38N4O7
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.27
• IUPAC Name: [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)Oc1ccc(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)nc1
• InChI: InChI=1S/C35H38N4O7/c1-34(2,3)45-25-15-12-23(13-16-25)19-29(39-33(43)46-35(4,5)6)32(42)44-26-17-14-24(36-21-26)20-28-31(41)37-27(30(40)38-28)18-22-10-8-7-9-11-22/h7-18,20-21,29H,19H2,1-6H3,(H,37,41)(H,38,40)(H,39,43)
• InChIKey: JNYHYDNKROACRB-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 152.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The IUPAC name of [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 70662773) is [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

What is the SMILES notation for [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The canonical SMILES for [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is CC(C)(C)OC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)Oc1ccc(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)nc1.

What is the InChIKey of [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

The InChIKey is JNYHYDNKROACRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O7/c1-34(2,3)45-25-15-12-23(13-16-25)19-29(39-33(43)46-35(4,5)6)32(42)44-26-17-14-24(36-21-26)20-28-31(41)37-27(30(40)38-28)18-22-10-8-7-9-11-22/h7-18,20-21,29H,19H2,1-6H3,(H,37,41)(H,38,40)(H,39,43).

What are the key properties of [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?

[6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 626.71 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 70662773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).