1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol

C32H47N3O5 — CID 162791390

IUPAC1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol
SMILESCCCCCCCC(O)CC(O)CCc1ccc(O)c(OC(CO)CC(Cc2ccc[nH]2)c2ccnc(N)c2)c1
InChIInChI=1S/C32H47N3O5/c1-2-3-4-5-6-9-27(37)21-28(38)12-10-23-11-13-30(39)31(17-23)40-29(22-36)19-25(18-26-8-7-15-34-26)24-14-16-35-32(33)20-24/h7-8,11,13-17,20,25,27-29,34,36-39H,2-6,9-10,12,18-19,21-22H2,1H3,(H2,33,35)
InChIKeyIMMYUGXHHFAONF-UHFFFAOYSA-N
MW553.74 g/mol
LogP5.26
Rot. Bonds19

About 1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol

1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol (PubChem CID 162791390) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is 1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol.

Molecular Properties

Compound Name1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol
PubChem CID162791390
Molecular FormulaC32H47N3O5
Molecular Weight553.74 g/mol
Exact Mass553.35
IUPAC Name1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol
SMILESCCCCCCCC(O)CC(O)CCc1ccc(O)c(OC(CO)CC(Cc2ccc[nH]2)c2ccnc(N)c2)c1
InChIInChI=1S/C32H47N3O5/c1-2-3-4-5-6-9-27(37)21-28(38)12-10-23-11-13-30(39)31(17-23)40-29(22-36)19-25(18-26-8-7-15-34-26)24-14-16-35-32(33)20-24/h7-8,11,13-17,20,25,27-29,34,36-39H,2-6,9-10,12,18-19,21-22H2,1H3,(H2,33,35)
InChIKeyIMMYUGXHHFAONF-UHFFFAOYSA-N
XLogP5.26
TPSA144.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 55.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol?
The IUPAC name of 1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol (CID 162791390) is 1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol.
What is the SMILES notation for 1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol?
The canonical SMILES for 1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol is CCCCCCCC(O)CC(O)CCc1ccc(O)c(OC(CO)CC(Cc2ccc[nH]2)c2ccnc(N)c2)c1.
What is the InChIKey of 1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol?
The InChIKey is IMMYUGXHHFAONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-2-3-4-5-6-9-27(37)21-28(38)12-10-23-11-13-30(39)31(17-23)40-29(22-36)19-25(18-26-8-7-15-34-26)24-14-16-35-32(33)20-24/h7-8,11,13-17,20,25,27-29,34,36-39H,2-6,9-10,12,18-19,21-22H2,1H3,(H2,33,35).
What are the key properties of 1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol?
1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol has a molecular weight of 553.74 g/mol, XLogP of 5.26, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol is sourced from PubChem (CID 162791390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).