N,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide

C33H44N8O14 — CID 59481963

IUPACN,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide
SMILESCC(=O)NC(=O)C(CC(=O)NCCOCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CC(=O)NCCOCCN1C(=O)C=CC1=O)C(=O)NC(C)=O
InChIInChI=1S/C33H44N8O14/c1-20(42)36-32(52)22(18-26(46)34-10-14-54-16-12-40-28(48)6-7-29(40)49)38-24(44)4-3-5-25(45)39-23(33(53)37-21(2)43)19-27(47)35-11-15-55-17-13-41-30(50)8-9-31(41)51/h6-9,22-23H,3-5,10-19H2,1-2H3,(H,34,46)(H,35,47)(H,38,44)(H,39,45)(H,36,42,52)(H,37,43,53)
InChIKeyUBXXRFOIJXULGO-UHFFFAOYSA-N
MW776.76 g/mol
LogP-4.65
Rot. Bonds24

About N,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide

N,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide (PubChem CID 59481963) has the molecular formula C33H44N8O14 and a molecular weight of 776.76 g/mol. Its IUPAC name is N,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide
PubChem CID59481963
Molecular FormulaC33H44N8O14
Molecular Weight776.76 g/mol
Exact Mass776.30
IUPAC NameN,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide
SMILESCC(=O)NC(=O)C(CC(=O)NCCOCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CC(=O)NCCOCCN1C(=O)C=CC1=O)C(=O)NC(C)=O
InChIInChI=1S/C33H44N8O14/c1-20(42)36-32(52)22(18-26(46)34-10-14-54-16-12-40-28(48)6-7-29(40)49)38-24(44)4-3-5-25(45)39-23(33(53)37-21(2)43)19-27(47)35-11-15-55-17-13-41-30(50)8-9-31(41)51/h6-9,22-23H,3-5,10-19H2,1-2H3,(H,34,46)(H,35,47)(H,38,44)(H,39,45)(H,36,42,52)(H,37,43,53)
InChIKeyUBXXRFOIJXULGO-UHFFFAOYSA-N
XLogP-4.65
TPSA301.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.76
LogP ≤ 5-4.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide?
The IUPAC name of N,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide (CID 59481963) is N,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide.
What is the SMILES notation for N,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide?
The canonical SMILES for N,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide is CC(=O)NC(=O)C(CC(=O)NCCOCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CC(=O)NCCOCCN1C(=O)C=CC1=O)C(=O)NC(C)=O.
What is the InChIKey of N,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide?
The InChIKey is UBXXRFOIJXULGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O14/c1-20(42)36-32(52)22(18-26(46)34-10-14-54-16-12-40-28(48)6-7-29(40)49)38-24(44)4-3-5-25(45)39-23(33(53)37-21(2)43)19-27(47)35-11-15-55-17-13-41-30(50)8-9-31(41)51/h6-9,22-23H,3-5,10-19H2,1-2H3,(H,34,46)(H,35,47)(H,38,44)(H,39,45)(H,36,42,52)(H,37,43,53).
What are the key properties of N,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide?
N,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide has a molecular weight of 776.76 g/mol, XLogP of -4.65, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-acetamido-4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1,4-dioxobutan-2-yl]pentanediamide is sourced from PubChem (CID 59481963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).