N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide

C26H34N6O9 — CID 58493157

IUPACN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide
SMILESCCC(=O)C(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C26H34N6O9/c1-2-18(33)17(15-21(36)29-11-9-27-19(34)7-13-31-23(38)3-4-24(31)39)16-22(37)30-12-10-28-20(35)8-14-32-25(40)5-6-26(32)41/h3-6,17H,2,7-16H2,1H3,(H,27,34)(H,28,35)(H,29,36)(H,30,37)
InChIKeyZDINNWBSWBIUAZ-UHFFFAOYSA-N
MW574.59 g/mol
LogP-2.54
Rot. Bonds18

About N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide

N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide (PubChem CID 58493157) has the molecular formula C26H34N6O9 and a molecular weight of 574.59 g/mol. Its IUPAC name is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide.

Molecular Properties

Compound NameN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide
PubChem CID58493157
Molecular FormulaC26H34N6O9
Molecular Weight574.59 g/mol
Exact Mass574.24
IUPAC NameN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide
SMILESCCC(=O)C(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C26H34N6O9/c1-2-18(33)17(15-21(36)29-11-9-27-19(34)7-13-31-23(38)3-4-24(31)39)16-22(37)30-12-10-28-20(35)8-14-32-25(40)5-6-26(32)41/h3-6,17H,2,7-16H2,1H3,(H,27,34)(H,28,35)(H,29,36)(H,30,37)
InChIKeyZDINNWBSWBIUAZ-UHFFFAOYSA-N
XLogP-2.54
TPSA208.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 5-2.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide?
The IUPAC name of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide (CID 58493157) is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide.
What is the SMILES notation for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide?
The canonical SMILES for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide is CCC(=O)C(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide?
The InChIKey is ZDINNWBSWBIUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O9/c1-2-18(33)17(15-21(36)29-11-9-27-19(34)7-13-31-23(38)3-4-24(31)39)16-22(37)30-12-10-28-20(35)8-14-32-25(40)5-6-26(32)41/h3-6,17H,2,7-16H2,1H3,(H,27,34)(H,28,35)(H,29,36)(H,30,37).
What are the key properties of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide?
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide has a molecular weight of 574.59 g/mol, XLogP of -2.54, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide is sourced from PubChem (CID 58493157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).