[4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate

C35H52N6O8 — CID 145175184

About [4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate

[4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate (PubChem CID 145175184) has the molecular formula C35H52N6O8 and a molecular weight of 684.84 g/mol. Its IUPAC name is [4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate
• PubChem CID: 145175184
• Molecular Formula: C35H52N6O8
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.38
• IUPAC Name: [4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate
• SMILES: CC(C)/C(=N\C(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCN)C(=O)Nc1ccc(COC(=O)NCCCOC(C)(C)C)cc1
• InChI: InChI=1S/C35H52N6O8/c1-24(2)31(40-28(42)12-7-6-8-21-41-29(43)17-18-30(41)44)33(46)39-27(11-9-19-36)32(45)38-26-15-13-25(14-16-26)23-48-34(47)37-20-10-22-49-35(3,4)5/h13-18,24,27H,6-12,19-23,36H2,1-5H3,(H,37,47)(H,38,45)(H,39,46)/b40-31+/t27-/m0/s1
• InChIKey: SJMNUXLNJZELFZ-WWXJYELYSA-N
• XLogP: 3.39
• TPSA: 198.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	3.39
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate?

The IUPAC name of [4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate (CID 145175184) is [4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate is CC(C)/C(=N\C(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCN)C(=O)Nc1ccc(COC(=O)NCCCOC(C)(C)C)cc1.

What is the InChIKey of [4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate?

The InChIKey is SJMNUXLNJZELFZ-WWXJYELYSA-N. The full InChI is InChI=1S/C35H52N6O8/c1-24(2)31(40-28(42)12-7-6-8-21-41-29(43)17-18-30(41)44)33(46)39-27(11-9-19-36)32(45)38-26-15-13-25(14-16-26)23-48-34(47)37-20-10-22-49-35(3,4)5/h13-18,24,27H,6-12,19-23,36H2,1-5H3,(H,37,47)(H,38,45)(H,39,46)/b40-31+/t27-/m0/s1.

What are the key properties of [4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate?

[4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate has a molecular weight of 684.84 g/mol, XLogP of 3.39, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylimino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(2-methylpropan-2-yl)oxy]propyl]carbamate is sourced from PubChem (CID 145175184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).