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

C24H33N7O8 — CID 58340933

IUPACN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide
SMILESCNC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C24H33N7O8/c1-25-16(14-19(34)28-10-8-26-17(32)6-12-30-21(36)2-3-22(30)37)15-20(35)29-11-9-27-18(33)7-13-31-23(38)4-5-24(31)39/h2-5,16,25H,6-15H2,1H3,(H,26,32)(H,27,33)(H,28,34)(H,29,35)
InChIKeyWEXHJHJLBYPSLH-UHFFFAOYSA-N
MW547.57 g/mol
LogP-3.55
Rot. Bonds17

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

N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide (PubChem CID 58340933) has the molecular formula C24H33N7O8 and a molecular weight of 547.57 g/mol. Its IUPAC name is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide.

Molecular Properties

Compound NameN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide
PubChem CID58340933
Molecular FormulaC24H33N7O8
Molecular Weight547.57 g/mol
Exact Mass547.24
IUPAC NameN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide
SMILESCNC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C24H33N7O8/c1-25-16(14-19(34)28-10-8-26-17(32)6-12-30-21(36)2-3-22(30)37)15-20(35)29-11-9-27-18(33)7-13-31-23(38)4-5-24(31)39/h2-5,16,25H,6-15H2,1H3,(H,26,32)(H,27,33)(H,28,34)(H,29,35)
InChIKeyWEXHJHJLBYPSLH-UHFFFAOYSA-N
XLogP-3.55
TPSA203.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 5-3.55
H-Bond Donors ≤ 55
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-(methylamino)pentanediamide?
The IUPAC name of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide (CID 58340933) is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide.
What is the SMILES notation for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide?
The canonical SMILES for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide is CNC(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-(methylamino)pentanediamide?
The InChIKey is WEXHJHJLBYPSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O8/c1-25-16(14-19(34)28-10-8-26-17(32)6-12-30-21(36)2-3-22(30)37)15-20(35)29-11-9-27-18(33)7-13-31-23(38)4-5-24(31)39/h2-5,16,25H,6-15H2,1H3,(H,26,32)(H,27,33)(H,28,34)(H,29,35).
What are the key properties of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide?
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide has a molecular weight of 547.57 g/mol, XLogP of -3.55, 17 rotatable bonds, 5 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-(methylamino)pentanediamide is sourced from PubChem (CID 58340933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).