(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

C39H53N15O8 — CID 88974661

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESCN1CCN(CC(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C39H53N15O8/c1-48-8-10-53(11-9-48)20-33(55)44-29(12-25-16-49(2)21-40-25)36(58)45-30(13-26-17-50(3)22-41-26)37(59)46-31(14-27-18-51(4)23-42-27)38(60)47-32(15-28-19-52(5)24-43-28)39(61)62-54-34(56)6-7-35(54)57/h16-19,21-24,29-32H,6-15,20H2,1-5H3,(H,44,55)(H,45,58)(H,46,59)(H,47,60)/t29-,30-,31-,32-/m0/s1
InChIKeyJGNUAYQIZVQZMO-YDPTYEFTSA-N
MW859.95 g/mol
LogP-3.32
Rot. Bonds19

About (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 88974661) has the molecular formula C39H53N15O8 and a molecular weight of 859.95 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
PubChem CID88974661
Molecular FormulaC39H53N15O8
Molecular Weight859.95 g/mol
Exact Mass859.42
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESCN1CCN(CC(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C39H53N15O8/c1-48-8-10-53(11-9-48)20-33(55)44-29(12-25-16-49(2)21-40-25)36(58)45-30(13-26-17-50(3)22-41-26)37(59)46-31(14-27-18-51(4)23-42-27)38(60)47-32(15-28-19-52(5)24-43-28)39(61)62-54-34(56)6-7-35(54)57/h16-19,21-24,29-32H,6-15,20H2,1-5H3,(H,44,55)(H,45,58)(H,46,59)(H,47,60)/t29-,30-,31-,32-/m0/s1
InChIKeyJGNUAYQIZVQZMO-YDPTYEFTSA-N
XLogP-3.32
TPSA257.84 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.95
LogP ≤ 5-3.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate (CID 88974661) is (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate is CN1CCN(CC(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)ON2C(=O)CCC2=O)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is JGNUAYQIZVQZMO-YDPTYEFTSA-N. The full InChI is InChI=1S/C39H53N15O8/c1-48-8-10-53(11-9-48)20-33(55)44-29(12-25-16-49(2)21-40-25)36(58)45-30(13-26-17-50(3)22-41-26)37(59)46-31(14-27-18-51(4)23-42-27)38(60)47-32(15-28-19-52(5)24-43-28)39(61)62-54-34(56)6-7-35(54)57/h16-19,21-24,29-32H,6-15,20H2,1-5H3,(H,44,55)(H,45,58)(H,46,59)(H,47,60)/t29-,30-,31-,32-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 859.95 g/mol, XLogP of -3.32, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 88974661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).