N'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide

C33H50N8O13 — CID 59481978

IUPACN'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide
SMILESCNC(=O)C(CC(=O)NCCOCCN1C(=O)CC(C)C1=O)NC(=O)CCCC(=O)NC(CC(=O)NCCOCCN1C(=O)CC(C)C1=O)C(=O)NC=O
InChIInChI=1S/C33H50N8O13/c1-20-15-28(47)40(32(20)51)9-13-53-11-7-35-26(45)17-22(30(49)34-3)38-24(43)5-4-6-25(44)39-23(31(50)37-19-42)18-27(46)36-8-12-54-14-10-41-29(48)16-21(2)33(41)52/h19-23H,4-18H2,1-3H3,(H,34,49)(H,35,45)(H,36,46)(H,38,43)(H,39,44)(H,37,42,50)
InChIKeyZLRXGXRVXJFPRV-UHFFFAOYSA-N
MW766.81 g/mol
LogP-4.02
Rot. Bonds25

About N'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide

N'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide (PubChem CID 59481978) has the molecular formula C33H50N8O13 and a molecular weight of 766.81 g/mol. Its IUPAC name is N'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide.

Molecular Properties

Compound NameN'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide
PubChem CID59481978
Molecular FormulaC33H50N8O13
Molecular Weight766.81 g/mol
Exact Mass766.35
IUPAC NameN'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide
SMILESCNC(=O)C(CC(=O)NCCOCCN1C(=O)CC(C)C1=O)NC(=O)CCCC(=O)NC(CC(=O)NCCOCCN1C(=O)CC(C)C1=O)C(=O)NC=O
InChIInChI=1S/C33H50N8O13/c1-20-15-28(47)40(32(20)51)9-13-53-11-7-35-26(45)17-22(30(49)34-3)38-24(43)5-4-6-25(44)39-23(31(50)37-19-42)18-27(46)36-8-12-54-14-10-41-29(48)16-21(2)33(41)52/h19-23H,4-18H2,1-3H3,(H,34,49)(H,35,45)(H,36,46)(H,38,43)(H,39,44)(H,37,42,50)
InChIKeyZLRXGXRVXJFPRV-UHFFFAOYSA-N
XLogP-4.02
TPSA284.89 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.81
LogP ≤ 5-4.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide?
The IUPAC name of N'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide (CID 59481978) is N'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide.
What is the SMILES notation for N'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide?
The canonical SMILES for N'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide is CNC(=O)C(CC(=O)NCCOCCN1C(=O)CC(C)C1=O)NC(=O)CCCC(=O)NC(CC(=O)NCCOCCN1C(=O)CC(C)C1=O)C(=O)NC=O.
What is the InChIKey of N'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide?
The InChIKey is ZLRXGXRVXJFPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N8O13/c1-20-15-28(47)40(32(20)51)9-13-53-11-7-35-26(45)17-22(30(49)34-3)38-24(43)5-4-6-25(44)39-23(31(50)37-19-42)18-27(46)36-8-12-54-14-10-41-29(48)16-21(2)33(41)52/h19-23H,4-18H2,1-3H3,(H,34,49)(H,35,45)(H,36,46)(H,38,43)(H,39,44)(H,37,42,50).
What are the key properties of N'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide?
N'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide has a molecular weight of 766.81 g/mol, XLogP of -4.02, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-formamido-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]-N-[1-(methylamino)-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide is sourced from PubChem (CID 59481978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).