[4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C37H56N4O9 — CID 162456948

About [4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 162456948) has the molecular formula C37H56N4O9 and a molecular weight of 700.87 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 162456948
• Molecular Formula: C37H56N4O9
• Molecular Weight: 700.87 g/mol
• Exact Mass: 700.40
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)[C@H](NC(=O)OCCOCCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)C1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C37H56N4O9/c1-22(2)28(30(43)38-23(3)29(42)39-25-15-13-24(14-16-25)21-50-33(46)37(10,11)12)40-34(47)49-20-19-48-18-17-41-31(44)26(35(4,5)6)27(32(41)45)36(7,8)9/h13-16,22-23,28H,17-21H2,1-12H3,(H,38,43)(H,39,42)(H,40,47)/t23-,28-/m0/s1
• InChIKey: IKMBNQISSXDJRU-FIPFOOKPSA-N
• XLogP: 4.74
• TPSA: 169.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.87
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 162456948) is [4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)[C@H](NC(=O)OCCOCCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)C1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is IKMBNQISSXDJRU-FIPFOOKPSA-N. The full InChI is InChI=1S/C37H56N4O9/c1-22(2)28(30(43)38-23(3)29(42)39-25-15-13-24(14-16-25)21-50-33(46)37(10,11)12)40-34(47)49-20-19-48-18-17-41-31(44)26(35(4,5)6)27(32(41)45)36(7,8)9/h13-16,22-23,28H,17-21H2,1-12H3,(H,38,43)(H,39,42)(H,40,47)/t23-,28-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 700.87 g/mol, XLogP of 4.74, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[2-[2-(3,4-ditert-butyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162456948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).