N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide

C15H25N3O4 — CID 123669029

IUPACN-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide
SMILESCCCCCC(=O)NCCNC(=O)CCn1c(O)ccc1O
InChIInChI=1S/C15H25N3O4/c1-2-3-4-5-12(19)16-9-10-17-13(20)8-11-18-14(21)6-7-15(18)22/h6-7,21-22H,2-5,8-11H2,1H3,(H,16,19)(H,17,20)
InChIKeyJWEKLURIRMHHAG-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.10
Rot. Bonds10

About N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide

N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide (PubChem CID 123669029) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide.

Molecular Properties

Compound NameN-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide
PubChem CID123669029
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC NameN-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide
SMILESCCCCCC(=O)NCCNC(=O)CCn1c(O)ccc1O
InChIInChI=1S/C15H25N3O4/c1-2-3-4-5-12(19)16-9-10-17-13(20)8-11-18-14(21)6-7-15(18)22/h6-7,21-22H,2-5,8-11H2,1H3,(H,16,19)(H,17,20)
InChIKeyJWEKLURIRMHHAG-UHFFFAOYSA-N
XLogP1.10
TPSA103.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-(2-Aminoethylamino)ethylamino]ethylamino]ethyl]pyrrole-2,5-diol
CID 123225679
N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide
CID 91303808
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-Dihydroxypyrrol-1-yl) 6-formamidohexanoate
CID 53633447
(2,5-Dihydroxypyrrol-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 53710762
N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]prop-2-enamide
CID 53737679
(2,5-Dihydroxypyrrol-1-yl) 6-(2-methylprop-2-enoylamino)hexanoate
CID 53745223
2-Amino-1-(2,5-dihydroxypyrrol-1-yl)ethanone
CID 53766548
(2,5-Dihydroxypyrrol-1-yl) 6-[(2-iodoacetyl)amino]hexanoate
CID 53775544
2-(2,5-Dihydroxypyrrol-1-yl)acetamide
CID 53860573
2-(2,5-Dihydroxypyrrol-1-yl)hexanamide
CID 53928477
6-(2,5-Dihydroxypyrrol-1-yl)hexanamide
CID 54034188

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide?
The IUPAC name of N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide (CID 123669029) is N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide.
What is the SMILES notation for N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide?
The canonical SMILES for N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide is CCCCCC(=O)NCCNC(=O)CCn1c(O)ccc1O.
What is the InChIKey of N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide?
The InChIKey is JWEKLURIRMHHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-2-3-4-5-12(19)16-9-10-17-13(20)8-11-18-14(21)6-7-15(18)22/h6-7,21-22H,2-5,8-11H2,1H3,(H,16,19)(H,17,20).
What are the key properties of N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide?
N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide has a molecular weight of 311.38 g/mol, XLogP of 1.10, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]hexanamide is sourced from PubChem (CID 123669029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).