6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide

C13H22N3O4P — CID 123457820

IUPAC6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide
SMILESNC(=O)CCCCCNC(=O)CCn1c(O)cc(P)c1O
InChIInChI=1S/C13H22N3O4P/c14-10(17)4-2-1-3-6-15-11(18)5-7-16-12(19)8-9(21)13(16)20/h8,19-20H,1-7,21H2,(H2,14,17)(H,15,18)
InChIKeyBYANZLJWPTWQPD-UHFFFAOYSA-N
MW315.31 g/mol
LogP-0.05
Rot. Bonds9

About 6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide

6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide (PubChem CID 123457820) has the molecular formula C13H22N3O4P and a molecular weight of 315.31 g/mol. Its IUPAC name is 6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide.

Molecular Properties

Compound Name6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide
PubChem CID123457820
Molecular FormulaC13H22N3O4P
Molecular Weight315.31 g/mol
Exact Mass315.13
IUPAC Name6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide
SMILESNC(=O)CCCCCNC(=O)CCn1c(O)cc(P)c1O
InChIInChI=1S/C13H22N3O4P/c14-10(17)4-2-1-3-6-15-11(18)5-7-16-12(19)8-9(21)13(16)20/h8,19-20H,1-7,21H2,(H2,14,17)(H,15,18)
InChIKeyBYANZLJWPTWQPD-UHFFFAOYSA-N
XLogP-0.05
TPSA117.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide
CID 91303808
(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-iodoacetyl)amino]hexanoate
CID 53775544
2-(2,5-Dihydroxypyrrol-1-yl)hexanamide
CID 53928477
6-(2,5-Dihydroxypyrrol-1-yl)hexanamide
CID 54034188
6-(2,5-Dihydroxypyrrol-1-yl)hexanehydrazide
CID 54078590
(2,5-Dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate
CID 54176926
6-(2,5-dihydroxypyrrol-1-yl)-6-oxo-N-prop-2-enoylhexanamide
CID 54249191
3-(2,5-Dihydroxypyrrol-1-yl)propanamide
CID 54572257
1-[6-(2,5-Dihydroxypyrrol-1-yl)-6-oxohexyl]pyrrole-2,5-dione
CID 57074307

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide?
The IUPAC name of 6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide (CID 123457820) is 6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide.
What is the SMILES notation for 6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide?
The canonical SMILES for 6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide is NC(=O)CCCCCNC(=O)CCn1c(O)cc(P)c1O.
What is the InChIKey of 6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide?
The InChIKey is BYANZLJWPTWQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3O4P/c14-10(17)4-2-1-3-6-15-11(18)5-7-16-12(19)8-9(21)13(16)20/h8,19-20H,1-7,21H2,(H2,14,17)(H,15,18).
What are the key properties of 6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide?
6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide has a molecular weight of 315.31 g/mol, XLogP of -0.05, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,5-dihydroxy-3-phosphanylpyrrol-1-yl)propanoylamino]hexanamide is sourced from PubChem (CID 123457820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).