trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid

C26H34N2O8 — CID 10649118

About trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 10649118) has the molecular formula C26H34N2O8 and a molecular weight of 502.56 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 10649118
• Molecular Formula: C26H34N2O8
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.23
• IUPAC Name: trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccc(CCC2([C@H]3C[C@@H]3C(=O)O)C(=O)N(C(=O)OC(C)(C)C)C(=O)N2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C26H34N2O8/c1-15-8-10-16(11-9-15)12-13-26(18-14-17(18)19(29)30)20(31)27(22(33)35-24(2,3)4)21(32)28(26)23(34)36-25(5,6)7/h8-11,17-18H,12-14H2,1-7H3,(H,29,30)/t17-,18-,26?/m0/s1
• InChIKey: BEZALLIWNCXDPP-HPZKVCJDSA-N
• XLogP: 4.52
• TPSA: 130.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
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 trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid (CID 10649118) is trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid is Cc1ccc(CCC2([C@H]3C[C@@H]3C(=O)O)C(=O)N(C(=O)OC(C)(C)C)C(=O)N2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid?

The InChIKey is BEZALLIWNCXDPP-HPZKVCJDSA-N. The full InChI is InChI=1S/C26H34N2O8/c1-15-8-10-16(11-9-15)12-13-26(18-14-17(18)19(29)30)20(31)27(22(33)35-24(2,3)4)21(32)28(26)23(34)36-25(5,6)7/h8-11,17-18H,12-14H2,1-7H3,(H,29,30)/t17-,18-,26?/m0/s1.

What are the key properties of trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid?

trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 502.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10649118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).