N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide

C19H30N4O5 — CID 169289335

IUPACN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide
SMILESCCCN(CCN(C)C(=O)CC)C(=O)CCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H30N4O5/c1-4-11-22(14-13-21(3)16(25)5-2)17(26)7-6-15(24)20-10-12-23-18(27)8-9-19(23)28/h8-9H,4-7,10-14H2,1-3H3,(H,20,24)
InChIKeyKLYANUKZASGMFJ-UHFFFAOYSA-N
MW394.47 g/mol
LogP-0.09
Rot. Bonds12

About N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide

N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide (PubChem CID 169289335) has the molecular formula C19H30N4O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide.

Molecular Properties

Compound NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide
PubChem CID169289335
Molecular FormulaC19H30N4O5
Molecular Weight394.47 g/mol
Exact Mass394.22
IUPAC NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide
SMILESCCCN(CCN(C)C(=O)CC)C(=O)CCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H30N4O5/c1-4-11-22(14-13-21(3)16(25)5-2)17(26)7-6-15(24)20-10-12-23-18(27)8-9-19(23)28/h8-9H,4-7,10-14H2,1-3H3,(H,20,24)
InChIKeyKLYANUKZASGMFJ-UHFFFAOYSA-N
XLogP-0.09
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-N',N'-dipropylbutanediamide;hydrochloride
CID 119382280
N-[2-[3-[2-[2-[3-[2-(but-1-en-2-ylamino)ethoxy]propanoylamino]ethoxy]ethylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)-N-[2-[3-oxo-3-[2-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]ethylamino]propoxy]ethyl]propanamide
CID 170537280
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 51341002
2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 175366002
(2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 155444740
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-5-oxopentan-2-yl]sulfinyl-4-methylpentanamide
CID 159317108
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 135174898
4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate
CID 159954764
2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 155023483
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide
CID 71752267
CID 123560915
CID 123560915

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide?
The IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide (CID 169289335) is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide.
What is the SMILES notation for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide?
The canonical SMILES for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide is CCCN(CCN(C)C(=O)CC)C(=O)CCC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide?
The InChIKey is KLYANUKZASGMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O5/c1-4-11-22(14-13-21(3)16(25)5-2)17(26)7-6-15(24)20-10-12-23-18(27)8-9-19(23)28/h8-9H,4-7,10-14H2,1-3H3,(H,20,24).
What are the key properties of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide?
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide has a molecular weight of 394.47 g/mol, XLogP of -0.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-N'-[2-[methyl(propanoyl)amino]ethyl]-N'-propylbutanediamide is sourced from PubChem (CID 169289335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).