[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate

C36H48N6O10 — CID 131977435

About [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate

[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 131977435) has the molecular formula C36H48N6O10 and a molecular weight of 724.81 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 131977435
• Molecular Formula: C36H48N6O10
• Molecular Weight: 724.81 g/mol
• Exact Mass: 724.34
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
• SMILES: C=C1C[C@@H](C2OCCN2C(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C36H48N6O10/c1-21(2)30(39-27(43)14-15-40-28(44)12-13-29(40)45)32(47)37-23(4)31(46)38-25-10-8-24(9-11-25)20-51-34(48)41-16-17-50-33(41)26-18-22(3)19-42(26)35(49)52-36(5,6)7/h8-13,21,23,26,30,33H,3,14-20H2,1-2,4-7H3,(H,37,47)(H,38,46)(H,39,43)/t23-,26-,30-,33?/m0/s1
• InChIKey: MIHARKXYZGBTSV-WXMJLLRISA-N
• XLogP: 2.45
• TPSA: 192.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.81
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (CID 131977435) is [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is C=C1C[C@@H](C2OCCN2C(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCN3C(=O)C=CC3=O)C(C)C)cc2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is MIHARKXYZGBTSV-WXMJLLRISA-N. The full InChI is InChI=1S/C36H48N6O10/c1-21(2)30(39-27(43)14-15-40-28(44)12-13-29(40)45)32(47)37-23(4)31(46)38-25-10-8-24(9-11-25)20-51-34(48)41-16-17-50-33(41)26-18-22(3)19-42(26)35(49)52-36(5,6)7/h8-13,21,23,26,30,33H,3,14-20H2,1-2,4-7H3,(H,37,47)(H,38,46)(H,39,43)/t23-,26-,30-,33?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?

[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 724.81 g/mol, XLogP of 2.45, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 131977435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).