N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide

C43H55F2N7O7 — CID 135196469

About N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide

N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide (PubChem CID 135196469) has the molecular formula C43H55F2N7O7 and a molecular weight of 819.95 g/mol. Its IUPAC name is N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide.

Molecular Properties

• Compound Name: N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide
• PubChem CID: 135196469
• Molecular Formula: C43H55F2N7O7
• Molecular Weight: 819.95 g/mol
• Exact Mass: 819.41
• IUPAC Name: N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide
• SMILES: CCC(=O)N(CC[C@H](N)CNC(=O)CCC(=O)NCCOCCNC(=O)CN1C(=O)C=CC1=O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C43H55F2N7O7/c1-5-39(56)51(42(43(2,3)4)35-23-30(33-24-31(44)11-12-34(33)45)27-50(35)26-29-9-7-6-8-10-29)20-17-32(46)25-49-37(54)14-13-36(53)47-18-21-59-22-19-48-38(55)28-52-40(57)15-16-41(52)58/h6-12,15-16,23-24,27,32,42H,5,13-14,17-22,25-26,28,46H2,1-4H3,(H,47,53)(H,48,55)(H,49,54)/t32-,42-/m0/s1
• InChIKey: LOQASVWADNFYLK-QGDVVULKSA-N
• XLogP: 3.60
• TPSA: 185.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	819.95
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
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 N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide?

The IUPAC name of N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide (CID 135196469) is N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide.

What is the SMILES notation for N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide?

The canonical SMILES for N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide is CCC(=O)N(CC[C@H](N)CNC(=O)CCC(=O)NCCOCCNC(=O)CN1C(=O)C=CC1=O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide?

The InChIKey is LOQASVWADNFYLK-QGDVVULKSA-N. The full InChI is InChI=1S/C43H55F2N7O7/c1-5-39(56)51(42(43(2,3)4)35-23-30(33-24-31(44)11-12-34(33)45)27-50(35)26-29-9-7-6-8-10-29)20-17-32(46)25-49-37(54)14-13-36(53)47-18-21-59-22-19-48-38(55)28-52-40(57)15-16-41(52)58/h6-12,15-16,23-24,27,32,42H,5,13-14,17-22,25-26,28,46H2,1-4H3,(H,47,53)(H,48,55)(H,49,54)/t32-,42-/m0/s1.

What are the key properties of N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide?

N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide has a molecular weight of 819.95 g/mol, XLogP of 3.60, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-propanoylamino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide is sourced from PubChem (CID 135196469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).