(3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide

C28H31FN4O4 — CID 118958345

About (3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide

(3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 118958345) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is (3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: (3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide
• PubChem CID: 118958345
• Molecular Formula: C28H31FN4O4
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.23
• IUPAC Name: (3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide
• SMILES: CC(=O)Nc1ccc2c(c1)CCC1(C2)NC(=O)N(C(C(=O)NCc2ccc(F)cc2)[C@@H](C)C2CC2)C1=O
• InChI: InChI=1S/C28H31FN4O4/c1-16(19-5-6-19)24(25(35)30-15-18-3-8-22(29)9-4-18)33-26(36)28(32-27(33)37)12-11-20-13-23(31-17(2)34)10-7-21(20)14-28/h3-4,7-10,13,16,19,24H,5-6,11-12,14-15H2,1-2H3,(H,30,35)(H,31,34)(H,32,37)/t16-,24?,28?/m0/s1
• InChIKey: YUADSDUPBYJEFW-SLGAJBRPSA-N
• XLogP: 3.29
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide?

The IUPAC name of (3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide (CID 118958345) is (3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide.

What is the SMILES notation for (3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide?

The canonical SMILES for (3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide is CC(=O)Nc1ccc2c(c1)CCC1(C2)NC(=O)N(C(C(=O)NCc2ccc(F)cc2)[C@@H](C)C2CC2)C1=O.

What is the InChIKey of (3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide?

The InChIKey is YUADSDUPBYJEFW-SLGAJBRPSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-16(19-5-6-19)24(25(35)30-15-18-3-8-22(29)9-4-18)33-26(36)28(32-27(33)37)12-11-20-13-23(31-17(2)34)10-7-21(20)14-28/h3-4,7-10,13,16,19,24H,5-6,11-12,14-15H2,1-2H3,(H,30,35)(H,31,34)(H,32,37)/t16-,24?,28?/m0/s1.

What are the key properties of (3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide?

(3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 506.58 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(7-acetamido-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)-3-cyclopropyl-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 118958345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).