[4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C36H55N7O9 — CID 175618650

About [4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 175618650) has the molecular formula C36H55N7O9 and a molecular weight of 729.88 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 175618650
• Molecular Formula: C36H55N7O9
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.41
• IUPAC Name: [4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC(C)C[C@@H](NC(=O)CCN1C(=O)CC(C(C)(C)C)C1=O)C(=O)N[C@@H](C)C(=O)NCC(=O)Nc1ccc(COC(=O)N(C)[C@H](C(N)=O)C(C)C)cc1
• InChI: InChI=1S/C36H55N7O9/c1-20(2)16-26(41-27(44)14-15-43-29(46)17-25(34(43)50)36(6,7)8)33(49)39-22(5)32(48)38-18-28(45)40-24-12-10-23(11-13-24)19-52-35(51)42(9)30(21(3)4)31(37)47/h10-13,20-22,25-26,30H,14-19H2,1-9H3,(H2,37,47)(H,38,48)(H,39,49)(H,40,45)(H,41,44)/t22-,25?,26+,30-/m0/s1
• InChIKey: XWVSQIZASAGYGR-PQZHHFOFSA-N
• XLogP: 1.67
• TPSA: 226.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 175618650) is [4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC(C)C[C@@H](NC(=O)CCN1C(=O)CC(C(C)(C)C)C1=O)C(=O)N[C@@H](C)C(=O)NCC(=O)Nc1ccc(COC(=O)N(C)[C@H](C(N)=O)C(C)C)cc1.

What is the InChIKey of [4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is XWVSQIZASAGYGR-PQZHHFOFSA-N. The full InChI is InChI=1S/C36H55N7O9/c1-20(2)16-26(41-27(44)14-15-43-29(46)17-25(34(43)50)36(6,7)8)33(49)39-22(5)32(48)38-18-28(45)40-24-12-10-23(11-13-24)19-52-35(51)42(9)30(21(3)4)31(37)47/h10-13,20-22,25-26,30H,14-19H2,1-9H3,(H2,37,47)(H,38,48)(H,39,49)(H,40,45)(H,41,44)/t22-,25?,26+,30-/m0/s1.

What are the key properties of [4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 729.88 g/mol, XLogP of 1.67, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 175618650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).