(2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C29H33N5O10 — CID 20603812

About (2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 20603812) has the molecular formula C29H33N5O10 and a molecular weight of 611.61 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 20603812
• Molecular Formula: C29H33N5O10
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.22
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)(C)OC(=O)NC(CN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C29H33N5O10/c1-29(2,3)43-28(40)31-21(24(37)44-34-22(35)14-15-23(34)36)16-30-25(32-26(38)41-17-19-10-6-4-7-11-19)33-27(39)42-18-20-12-8-5-9-13-20/h4-13,21H,14-18H2,1-3H3,(H,31,40)(H2,30,32,33,38,39)
• InChIKey: XAMUMOBVABGXMC-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 191.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 20603812) is (2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(CN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is XAMUMOBVABGXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O10/c1-29(2,3)43-28(40)31-21(24(37)44-34-22(35)14-15-23(34)36)16-30-25(32-26(38)41-17-19-10-6-4-7-11-19)33-27(39)42-18-20-12-8-5-9-13-20/h4-13,21H,14-18H2,1-3H3,(H,31,40)(H2,30,32,33,38,39).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 611.61 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 20603812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).