N,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide

C29H38N6O10 — CID 59481974

IUPACN,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide
SMILESCC(=O)NC(=O)C(CCCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)NC(C)=O
InChIInChI=1S/C29H38N6O10/c1-18(36)30-28(44)20(8-3-5-16-34-24(40)12-13-25(34)41)32-22(38)10-7-11-23(39)33-21(29(45)31-19(2)37)9-4-6-17-35-26(42)14-15-27(35)43/h12-15,20-21H,3-11,16-17H2,1-2H3,(H,32,38)(H,33,39)(H,30,36,44)(H,31,37,45)
InChIKeyYNVRCOMUBJUFMC-UHFFFAOYSA-N
MW630.66 g/mol
LogP-1.36
Rot. Bonds18

About N,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide

N,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide (PubChem CID 59481974) has the molecular formula C29H38N6O10 and a molecular weight of 630.66 g/mol. Its IUPAC name is N,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide
PubChem CID59481974
Molecular FormulaC29H38N6O10
Molecular Weight630.66 g/mol
Exact Mass630.26
IUPAC NameN,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide
SMILESCC(=O)NC(=O)C(CCCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)NC(C)=O
InChIInChI=1S/C29H38N6O10/c1-18(36)30-28(44)20(8-3-5-16-34-24(40)12-13-25(34)41)32-22(38)10-7-11-23(39)33-21(29(45)31-19(2)37)9-4-6-17-35-26(42)14-15-27(35)43/h12-15,20-21H,3-11,16-17H2,1-2H3,(H,32,38)(H,33,39)(H,30,36,44)(H,31,37,45)
InChIKeyYNVRCOMUBJUFMC-UHFFFAOYSA-N
XLogP-1.36
TPSA225.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.66
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide?
The IUPAC name of N,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide (CID 59481974) is N,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide.
What is the SMILES notation for N,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide?
The canonical SMILES for N,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide is CC(=O)NC(=O)C(CCCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)NC(C)=O.
What is the InChIKey of N,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide?
The InChIKey is YNVRCOMUBJUFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O10/c1-18(36)30-28(44)20(8-3-5-16-34-24(40)12-13-25(34)41)32-22(38)10-7-11-23(39)33-21(29(45)31-19(2)37)9-4-6-17-35-26(42)14-15-27(35)43/h12-15,20-21H,3-11,16-17H2,1-2H3,(H,32,38)(H,33,39)(H,30,36,44)(H,31,37,45).
What are the key properties of N,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide?
N,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide has a molecular weight of 630.66 g/mol, XLogP of -1.36, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-acetamido-6-(2,5-dioxopyrrol-1-yl)-1-oxohexan-2-yl]pentanediamide is sourced from PubChem (CID 59481974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).