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

C32H47N3O5 — CID 162791392

IUPAC(3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol
SMILESCCCCCCC[C@H](O)C[C@H](O)CCc1ccc(O)c(O[C@H](CO)C[C@H](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)/t25-,27-,28+,29-/m0/s1
InChIKeyIMMYUGXHHFAONF-QOEIGGFQSA-N
MW553.74 g/mol
LogP5.26
Rot. Bonds19

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

(3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol (PubChem CID 162791392) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is (3R,5S)-1-[3-[(2S,4S)-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 Name(3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol
PubChem CID162791392
Molecular FormulaC32H47N3O5
Molecular Weight553.74 g/mol
Exact Mass553.35
IUPAC Name(3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol
SMILESCCCCCCC[C@H](O)C[C@H](O)CCc1ccc(O)c(O[C@H](CO)C[C@H](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)/t25-,27-,28+,29-/m0/s1
InChIKeyIMMYUGXHHFAONF-QOEIGGFQSA-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'}

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

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Related Compounds

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CID 13621703
CID 44525559
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CID 135966043
CID 135966043
CID 135966044
CID 135966044
CID 172218495
CID 172218495
CID 11200631
CID 11200631
CID 126672910
CID 126672910
CID 56878584
CID 56878584
CID 129135660
CID 129135660
CID 136128834
CID 136128834
CID 136471604
CID 136471604
CID 156206528
CID 156206528

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[3-[(2S,4S)-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 (3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol (CID 162791392) is (3R,5S)-1-[3-[(2S,4S)-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 (3R,5S)-1-[3-[(2S,4S)-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 (3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol is CCCCCCC[C@H](O)C[C@H](O)CCc1ccc(O)c(O[C@H](CO)C[C@H](Cc2ccc[nH]2)c2ccnc(N)c2)c1.
What is the InChIKey of (3R,5S)-1-[3-[(2S,4S)-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-QOEIGGFQSA-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)/t25-,27-,28+,29-/m0/s1.
What are the key properties of (3R,5S)-1-[3-[(2S,4S)-4-(2-amino-4-pyridinyl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol?
(3R,5S)-1-[3-[(2S,4S)-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 (3R,5S)-1-[3-[(2S,4S)-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 162791392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).