1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide

C28H27N5O4 — CID 122460177

About 1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide

1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide (PubChem CID 122460177) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide
• PubChem CID: 122460177
• Molecular Formula: C28H27N5O4
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.21
• IUPAC Name: 1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide
• SMILES: C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(C=Cc3cc(C(=O)NCC#N)ccc32)C1=O
• InChI: InChI=1S/C28H27N5O4/c1-18(20-7-8-20)32(16-19-5-3-2-4-6-19)24(34)17-33-26(36)28(31-27(33)37)12-11-21-15-22(9-10-23(21)28)25(35)30-14-13-29/h2-6,9-12,15,18,20H,7-8,14,16-17H2,1H3,(H,30,35)(H,31,37)/t18-,28?/m0/s1
• InChIKey: AXUNSTLLEIPAID-BVFFRPSBSA-N
• XLogP: 2.54
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide?

The IUPAC name of 1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide (CID 122460177) is 1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide.

What is the SMILES notation for 1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide?

The canonical SMILES for 1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide is C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(C=Cc3cc(C(=O)NCC#N)ccc32)C1=O.

What is the InChIKey of 1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide?

The InChIKey is AXUNSTLLEIPAID-BVFFRPSBSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-18(20-7-8-20)32(16-19-5-3-2-4-6-19)24(34)17-33-26(36)28(31-27(33)37)12-11-21-15-22(9-10-23(21)28)25(35)30-14-13-29/h2-6,9-12,15,18,20H,7-8,14,16-17H2,1H3,(H,30,35)(H,31,37)/t18-,28?/m0/s1.

What are the key properties of 1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide?

1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-N-(cyanomethyl)-2,5-dioxospiro[imidazolidine-4,1'-indene]-5'-carboxamide is sourced from PubChem (CID 122460177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).