(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate

C28H30Cl2N4O9 — CID 101027396

About (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate (PubChem CID 101027396) has the molecular formula C28H30Cl2N4O9 and a molecular weight of 637.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
• PubChem CID: 101027396
• Molecular Formula: C28H30Cl2N4O9
• Molecular Weight: 637.47 g/mol
• Exact Mass: 636.14
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2c(Cl)cccc2Cl)cc1)C(=O)NCC(=O)NCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C28H30Cl2N4O9/c1-28(2,3)42-27(40)33-20(13-16-7-9-17(10-8-16)41-25-18(29)5-4-6-19(25)30)26(39)32-14-21(35)31-15-24(38)43-34-22(36)11-12-23(34)37/h4-10,20H,11-15H2,1-3H3,(H,31,35)(H,32,39)(H,33,40)/t20-/m0/s1
• InChIKey: CZDNULZDDYMNIL-FQEVSTJZSA-N
• XLogP: 3.06
• TPSA: 169.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.47
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate (CID 101027396) is (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2c(Cl)cccc2Cl)cc1)C(=O)NCC(=O)NCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

The InChIKey is CZDNULZDDYMNIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30Cl2N4O9/c1-28(2,3)42-27(40)33-20(13-16-7-9-17(10-8-16)41-25-18(29)5-4-6-19(25)30)26(39)32-14-21(35)31-15-24(38)43-34-22(36)11-12-23(34)37/h4-10,20H,11-15H2,1-3H3,(H,31,35)(H,32,39)(H,33,40)/t20-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate has a molecular weight of 637.47 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[[2-[[(2S)-3-[4-(2,6-dichlorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 101027396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).