3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide

C30H31ClN4O4 — CID 59581280

About 3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide

3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide (PubChem CID 59581280) has the molecular formula C30H31ClN4O4 and a molecular weight of 547.06 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide
• PubChem CID: 59581280
• Molecular Formula: C30H31ClN4O4
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.20
• IUPAC Name: 3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide
• SMILES: CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3ccc4ccccc4c3)C(=O)C(C)(C)CCl)cc1C2
• InChI: InChI=1S/C30H31ClN4O4/c1-29(2,18-31)27(38)35(16-19-8-9-20-6-4-5-7-21(20)12-19)17-25(36)32-24-11-10-22-14-30(15-23(22)13-24)26(37)33-28(39)34(30)3/h4-13H,14-18H2,1-3H3,(H,32,36)(H,33,37,39)/t30-/m0/s1
• InChIKey: XYBNHCOGNHXTKX-PMERELPUSA-N
• XLogP: 4.09
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide?

The IUPAC name of 3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide (CID 59581280) is 3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide.

What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide?

The canonical SMILES for 3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide is CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3ccc4ccccc4c3)C(=O)C(C)(C)CCl)cc1C2.

What is the InChIKey of 3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide?

The InChIKey is XYBNHCOGNHXTKX-PMERELPUSA-N. The full InChI is InChI=1S/C30H31ClN4O4/c1-29(2,18-31)27(38)35(16-19-8-9-20-6-4-5-7-21(20)12-19)17-25(36)32-24-11-10-22-14-30(15-23(22)13-24)26(37)33-28(39)34(30)3/h4-13H,14-18H2,1-3H3,(H,32,36)(H,33,37,39)/t30-/m0/s1.

What are the key properties of 3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide?

3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide has a molecular weight of 547.06 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide is sourced from PubChem (CID 59581280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).