N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide

C17H27N5O6 — CID 91370869

IUPACN-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide
SMILESO=CNCCCCC(NC=O)C(=O)NCCNC(=O)CCn1c(O)ccc1O
InChIInChI=1S/C17H27N5O6/c23-11-18-7-2-1-3-13(21-12-24)17(28)20-9-8-19-14(25)6-10-22-15(26)4-5-16(22)27/h4-5,11-13,26-27H,1-3,6-10H2,(H,18,23)(H,19,25)(H,20,28)(H,21,24)
InChIKeyQWAHEPFVHREFAS-UHFFFAOYSA-N
MW397.43 g/mol
LogP-1.45
Rot. Bonds15

About N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide

N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide (PubChem CID 91370869) has the molecular formula C17H27N5O6 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide.

Molecular Properties

Compound NameN-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide
PubChem CID91370869
Molecular FormulaC17H27N5O6
Molecular Weight397.43 g/mol
Exact Mass397.20
IUPAC NameN-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide
SMILESO=CNCCCCC(NC=O)C(=O)NCCNC(=O)CCn1c(O)ccc1O
InChIInChI=1S/C17H27N5O6/c23-11-18-7-2-1-3-13(21-12-24)17(28)20-9-8-19-14(25)6-10-22-15(26)4-5-16(22)27/h4-5,11-13,26-27H,1-3,6-10H2,(H,18,23)(H,19,25)(H,20,28)(H,21,24)
InChIKeyQWAHEPFVHREFAS-UHFFFAOYSA-N
XLogP-1.45
TPSA161.79 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 5-1.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
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-[[(2,5-dihydroxypyrrol-1-yl)methyl-methoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 53648049
2-(2,5-Dihydroxypyrrol-1-yl)hexanamide
CID 53928477
6-(2,5-Dihydroxypyrrol-1-yl)hexanamide
CID 54034188
3-(2,5-Dihydroxypyrrol-1-yl)pyrrolidin-2-one
CID 54111603
2-(2,5-dihydroxypyrrol-1-yl)-N-(2-oxoazetidin-3-yl)acetamide
CID 54252739
2-(2,5-Dihydroxypyrrol-1-yl)butanediamide
CID 54360136
3-[[2-(2,5-Dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 54538497
(2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54573862
(2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide
CID 57303384

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide?
The IUPAC name of N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide (CID 91370869) is N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide.
What is the SMILES notation for N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide?
The canonical SMILES for N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide is O=CNCCCCC(NC=O)C(=O)NCCNC(=O)CCn1c(O)ccc1O.
What is the InChIKey of N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide?
The InChIKey is QWAHEPFVHREFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O6/c23-11-18-7-2-1-3-13(21-12-24)17(28)20-9-8-19-14(25)6-10-22-15(26)4-5-16(22)27/h4-5,11-13,26-27H,1-3,6-10H2,(H,18,23)(H,19,25)(H,20,28)(H,21,24).
What are the key properties of N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide?
N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide has a molecular weight of 397.43 g/mol, XLogP of -1.45, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide is sourced from PubChem (CID 91370869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).