[4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate

C37H43N7O11 — CID 170033449

About [4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate

[4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate (PubChem CID 170033449) has the molecular formula C37H43N7O11 and a molecular weight of 761.79 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate
• PubChem CID: 170033449
• Molecular Formula: C37H43N7O11
• Molecular Weight: 761.79 g/mol
• Exact Mass: 761.30
• IUPAC Name: [4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate
• SMILES: CNC(=O)[C@@H]1CN1C(=O)OCc1ccc(NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)COC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C37H43N7O11/c1-38-36(52)28-21-44(28)37(53)55-22-25-11-13-26(14-12-25)41-30(46)19-40-35(51)27(18-24-8-4-2-5-9-24)42-31(47)23-54-34(50)20-39-29(45)10-6-3-7-17-43-32(48)15-16-33(43)49/h2,4-5,8-9,11-16,27-28H,3,6-7,10,17-23H2,1H3,(H,38,52)(H,39,45)(H,40,51)(H,41,46)(H,42,47)/t27-,28-,44?/m0/s1
• InChIKey: GOWLEYRYEVVOQM-SFDUANAYSA-N
• XLogP: -0.32
• TPSA: 238.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.79
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate?

The IUPAC name of [4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate (CID 170033449) is [4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate.

What is the SMILES notation for [4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate?

The canonical SMILES for [4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate is CNC(=O)[C@@H]1CN1C(=O)OCc1ccc(NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)COC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of [4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate?

The InChIKey is GOWLEYRYEVVOQM-SFDUANAYSA-N. The full InChI is InChI=1S/C37H43N7O11/c1-38-36(52)28-21-44(28)37(53)55-22-25-11-13-26(14-12-25)41-30(46)19-40-35(51)27(18-24-8-4-2-5-9-24)42-31(47)23-54-34(50)20-39-29(45)10-6-3-7-17-43-32(48)15-16-33(43)49/h2,4-5,8-9,11-16,27-28H,3,6-7,10,17-23H2,1H3,(H,38,52)(H,39,45)(H,40,51)(H,41,46)(H,42,47)/t27-,28-,44?/m0/s1.

What are the key properties of [4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate?

[4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate has a molecular weight of 761.79 g/mol, XLogP of -0.32, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(2S)-2-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]oxyacetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (2S)-2-(methylcarbamoyl)aziridine-1-carboxylate is sourced from PubChem (CID 170033449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).