methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate

C28H33N5O5S — CID 18738707

About methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 18738707) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 18738707
• Molecular Formula: C28H33N5O5S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.22
• IUPAC Name: methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate
• SMILES: COC(=O)C(CCSC)NC(=O)CN1C(=O)N(CCCc2cnc[nH]2)C(=O)C1(C)c1cccc2ccccc12
• InChI: InChI=1S/C28H33N5O5S/c1-28(22-12-6-9-19-8-4-5-11-21(19)22)26(36)32(14-7-10-20-16-29-18-30-20)27(37)33(28)17-24(34)31-23(13-15-39-3)25(35)38-2/h4-6,8-9,11-12,16,18,23H,7,10,13-15,17H2,1-3H3,(H,29,30)(H,31,34)
• InChIKey: RGSXMUGYJFIQHD-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 124.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate (CID 18738707) is methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)CN1C(=O)N(CCCc2cnc[nH]2)C(=O)C1(C)c1cccc2ccccc12.

What is the InChIKey of methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is RGSXMUGYJFIQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-28(22-12-6-9-19-8-4-5-11-21(19)22)26(36)32(14-7-10-20-16-29-18-30-20)27(37)33(28)17-24(34)31-23(13-15-39-3)25(35)38-2/h4-6,8-9,11-12,16,18,23H,7,10,13-15,17H2,1-3H3,(H,29,30)(H,31,34).

What are the key properties of methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate?

methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 551.67 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[3-(1H-imidazol-5-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 18738707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).