2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide

C17H28N4O4 — CID 70643573

IUPAC2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)N(C)C
InChIInChI=1S/C17H28N4O4/c1-12(2)11-13(20(3)4)17(25)19-9-8-18-14(22)7-10-21-15(23)5-6-16(21)24/h5-6,12-13H,7-11H2,1-4H3,(H,18,22)(H,19,25)
InChIKeyRRRKQGCDTGSQRO-UHFFFAOYSA-N
MW352.44 g/mol
LogP-0.49
Rot. Bonds10

About 2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide

2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide (PubChem CID 70643573) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide
PubChem CID70643573
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)N(C)C
InChIInChI=1S/C17H28N4O4/c1-12(2)11-13(20(3)4)17(25)19-9-8-18-14(22)7-10-21-15(23)5-6-16(21)24/h5-6,12-13H,7-11H2,1-4H3,(H,18,22)(H,19,25)
InChIKeyRRRKQGCDTGSQRO-UHFFFAOYSA-N
XLogP-0.49
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Sclerotiotide A
CID 46849843
Sclerotiotide B
CID 46849844
Jbir-15
CID 46906560
Sclerotiotide C
CID 46849845
Aspochracin
CID 92448043
Sclerotiotide D
CID 46849846
Sclerotiotide E
CID 46850005
NCGC00385036-01_C22H34N4O4_N-Methyl-N-[(2E,4E,6E)-2,4,6-octatrienoyl]valylalanylprolinamide
CID 51136279
(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione
CID 162649428
N-(5,6-Diamino-6-oxohexyl)-2,5-dihydro-2,5-dioxo-1H-pyrrole-1-propanamide, (S)-
CID 57832067
(2E,4E,6E)-N-[(3S,6S,9R)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide
CID 92448042
2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide
CID 21042087

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide?
The IUPAC name of 2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide (CID 70643573) is 2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide.
What is the SMILES notation for 2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide?
The canonical SMILES for 2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide is CC(C)CC(C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)N(C)C.
What is the InChIKey of 2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide?
The InChIKey is RRRKQGCDTGSQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-12(2)11-13(20(3)4)17(25)19-9-8-18-14(22)7-10-21-15(23)5-6-16(21)24/h5-6,12-13H,7-11H2,1-4H3,(H,18,22)(H,19,25).
What are the key properties of 2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide?
2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide has a molecular weight of 352.44 g/mol, XLogP of -0.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide is sourced from PubChem (CID 70643573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).