N,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide

C31H40N8O12 — CID 59481928

IUPACN,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide
SMILESCC(=O)NC(=O)C(CC(=O)NCCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)C(=O)NC(C)=O
InChIInChI=1S/C31H40N8O12/c1-18(40)34-30(50)20(16-24(44)32-12-4-14-38-26(46)8-9-27(38)47)36-22(42)6-3-7-23(43)37-21(31(51)35-19(2)41)17-25(45)33-13-5-15-39-28(48)10-11-29(39)49/h8-11,20-21H,3-7,12-17H2,1-2H3,(H,32,44)(H,33,45)(H,36,42)(H,37,43)(H,34,40,50)(H,35,41,51)
InChIKeyTWDQJJZPRMYKHZ-UHFFFAOYSA-N
MW716.71 g/mol
LogP-3.91
Rot. Bonds20

About N,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide

N,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide (PubChem CID 59481928) has the molecular formula C31H40N8O12 and a molecular weight of 716.71 g/mol. Its IUPAC name is N,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide
PubChem CID59481928
Molecular FormulaC31H40N8O12
Molecular Weight716.71 g/mol
Exact Mass716.28
IUPAC NameN,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide
SMILESCC(=O)NC(=O)C(CC(=O)NCCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)C(=O)NC(C)=O
InChIInChI=1S/C31H40N8O12/c1-18(40)34-30(50)20(16-24(44)32-12-4-14-38-26(46)8-9-27(38)47)36-22(42)6-3-7-23(43)37-21(31(51)35-19(2)41)17-25(45)33-13-5-15-39-28(48)10-11-29(39)49/h8-11,20-21H,3-7,12-17H2,1-2H3,(H,32,44)(H,33,45)(H,36,42)(H,37,43)(H,34,40,50)(H,35,41,51)
InChIKeyTWDQJJZPRMYKHZ-UHFFFAOYSA-N
XLogP-3.91
TPSA283.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.71
LogP ≤ 5-3.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide?
The IUPAC name of N,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide (CID 59481928) is N,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide.
What is the SMILES notation for N,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide?
The canonical SMILES for N,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide is CC(=O)NC(=O)C(CC(=O)NCCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CC(=O)NCCCN1C(=O)C=CC1=O)C(=O)NC(C)=O.
What is the InChIKey of N,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide?
The InChIKey is TWDQJJZPRMYKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O12/c1-18(40)34-30(50)20(16-24(44)32-12-4-14-38-26(46)8-9-27(38)47)36-22(42)6-3-7-23(43)37-21(31(51)35-19(2)41)17-25(45)33-13-5-15-39-28(48)10-11-29(39)49/h8-11,20-21H,3-7,12-17H2,1-2H3,(H,32,44)(H,33,45)(H,36,42)(H,37,43)(H,34,40,50)(H,35,41,51).
What are the key properties of N,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide?
N,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide has a molecular weight of 716.71 g/mol, XLogP of -3.91, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide is sourced from PubChem (CID 59481928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).