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

C24H33N7O8 — CID 88859806

IUPACN,N'-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide
SMILESCNC(CC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O)CC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C24H33N7O8/c1-12(30-19(34)6-7-20(30)35)23(38)28-14(3)26-17(32)10-16(25-5)11-18(33)27-15(4)29-24(39)13(2)31-21(36)8-9-22(31)37/h6-9,12-16,25H,10-11H2,1-5H3,(H,26,32)(H,27,33)(H,28,38)(H,29,39)
InChIKeySBACCFSUNAIWQZ-UHFFFAOYSA-N
MW547.57 g/mol
LogP-2.86
Rot. Bonds13

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

N,N'-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide (PubChem CID 88859806) has the molecular formula C24H33N7O8 and a molecular weight of 547.57 g/mol. Its IUPAC name is N,N'-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide.

Molecular Properties

Compound NameN,N'-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide
PubChem CID88859806
Molecular FormulaC24H33N7O8
Molecular Weight547.57 g/mol
Exact Mass547.24
IUPAC NameN,N'-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide
SMILESCNC(CC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O)CC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C24H33N7O8/c1-12(30-19(34)6-7-20(30)35)23(38)28-14(3)26-17(32)10-16(25-5)11-18(33)27-15(4)29-24(39)13(2)31-21(36)8-9-22(31)37/h6-9,12-16,25H,10-11H2,1-5H3,(H,26,32)(H,27,33)(H,28,38)(H,29,39)
InChIKeySBACCFSUNAIWQZ-UHFFFAOYSA-N
XLogP-2.86
TPSA203.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 5-2.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide?
The IUPAC name of N,N'-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide (CID 88859806) is N,N'-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide.
What is the SMILES notation for N,N'-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide?
The canonical SMILES for N,N'-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide is CNC(CC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O)CC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O.
What is the InChIKey of N,N'-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide?
The InChIKey is SBACCFSUNAIWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O8/c1-12(30-19(34)6-7-20(30)35)23(38)28-14(3)26-17(32)10-16(25-5)11-18(33)27-15(4)29-24(39)13(2)31-21(36)8-9-22(31)37/h6-9,12-16,25H,10-11H2,1-5H3,(H,26,32)(H,27,33)(H,28,38)(H,29,39).
What are the key properties of N,N'-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide?
N,N'-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide has a molecular weight of 547.57 g/mol, XLogP of -2.86, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide is sourced from PubChem (CID 88859806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).