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

C28H39N7O9 — CID 59197752

IUPACN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(pentanoylamino)pentanediamide
SMILESCCCCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C28H39N7O9/c1-2-3-4-22(38)33-19(17-23(39)31-13-11-29-20(36)9-15-34-25(41)5-6-26(34)42)18-24(40)32-14-12-30-21(37)10-16-35-27(43)7-8-28(35)44/h5-8,19H,2-4,9-18H2,1H3,(H,29,36)(H,30,37)(H,31,39)(H,32,40)(H,33,38)
InChIKeyCUQMUEFODYFRJC-UHFFFAOYSA-N
MW617.66 g/mol
LogP-2.46
Rot. Bonds20

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

N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(pentanoylamino)pentanediamide (PubChem CID 59197752) has the molecular formula C28H39N7O9 and a molecular weight of 617.66 g/mol. Its IUPAC name is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(pentanoylamino)pentanediamide.

Molecular Properties

Compound NameN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(pentanoylamino)pentanediamide
PubChem CID59197752
Molecular FormulaC28H39N7O9
Molecular Weight617.66 g/mol
Exact Mass617.28
IUPAC NameN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(pentanoylamino)pentanediamide
SMILESCCCCC(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C28H39N7O9/c1-2-3-4-22(38)33-19(17-23(39)31-13-11-29-20(36)9-15-34-25(41)5-6-26(34)42)18-24(40)32-14-12-30-21(37)10-16-35-27(43)7-8-28(35)44/h5-8,19H,2-4,9-18H2,1H3,(H,29,36)(H,30,37)(H,31,39)(H,32,40)(H,33,38)
InChIKeyCUQMUEFODYFRJC-UHFFFAOYSA-N
XLogP-2.46
TPSA220.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.66
LogP ≤ 5-2.46
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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Related Compounds

2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide
CID 21042087
6-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]-2-(2-oxopropylamino)hexanamide
CID 21299471
6-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
CID 21299504
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[2-[ethyl(methyl)amino]ethyl]hexanamide
CID 23516853
methyl N-[1-[[1,5-bis[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,5-dioxopentan-3-yl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 23578059
Bis-Maleimide amine
CID 51340937
2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-yl]hexanamide
CID 57910274
2,6-diacetamido-N-[1,7-bis(2,5-dioxopyrrol-1-yl)-2,6-dioxoheptan-4-yl]hexanamide
CID 58120725
N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(3-ethoxypropanoylamino)pentanediamide
CID 58340919
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide
CID 58340933
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(2-ethoxypropanoylamino)pentanediamide
CID 58341002
5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-propan-2-ylpentanamide
CID 58370728

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(pentanoylamino)pentanediamide?
The IUPAC name of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(pentanoylamino)pentanediamide (CID 59197752) is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(pentanoylamino)pentanediamide.
What is the SMILES notation for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(pentanoylamino)pentanediamide?
The canonical SMILES for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(pentanoylamino)pentanediamide is CCCCC(=O)NC(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-(pentanoylamino)pentanediamide?
The InChIKey is CUQMUEFODYFRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O9/c1-2-3-4-22(38)33-19(17-23(39)31-13-11-29-20(36)9-15-34-25(41)5-6-26(34)42)18-24(40)32-14-12-30-21(37)10-16-35-27(43)7-8-28(35)44/h5-8,19H,2-4,9-18H2,1H3,(H,29,36)(H,30,37)(H,31,39)(H,32,40)(H,33,38).
What are the key properties of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(pentanoylamino)pentanediamide?
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(pentanoylamino)pentanediamide has a molecular weight of 617.66 g/mol, XLogP of -2.46, 20 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-(pentanoylamino)pentanediamide is sourced from PubChem (CID 59197752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).