(2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol

C42H52N14O4 — CID 155027478

IUPAC(2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol
SMILESCCC(CCOCC(CO)n1cc(-c2cn3nccc3c(-c3cnn([C@H](C)CC(C)C)c3)n2)cn1)n1cc(-c2nc(-c3cnn([C@@H](C)[C@H](O)CO)c3)cn3nccc23)cn1
InChIInChI=1S/C42H52N14O4/c1-6-34(53-21-33(17-48-53)42-39-8-11-43-55(39)22-36(49-42)30-14-46-52(18-30)29(5)40(59)25-58)9-12-60-26-35(24-57)54-19-31(15-47-54)37-23-56-38(7-10-44-56)41(50-37)32-16-45-51(20-32)28(4)13-27(2)3/h7-8,10-11,14-23,27-29,34-35,40,57-59H,6,9,12-13,24-26H2,1-5H3/t28-,29+,34?,35?,40-/m1/s1
InChIKeyGYUVOJRBJNQVMW-VGUYHZFMSA-N
MW816.97 g/mol
LogP5.34
Rot. Bonds19

About (2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol

(2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol (PubChem CID 155027478) has the molecular formula C42H52N14O4 and a molecular weight of 816.97 g/mol. Its IUPAC name is (2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol
PubChem CID155027478
Molecular FormulaC42H52N14O4
Molecular Weight816.97 g/mol
Exact Mass816.43
IUPAC Name(2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol
SMILESCCC(CCOCC(CO)n1cc(-c2cn3nccc3c(-c3cnn([C@H](C)CC(C)C)c3)n2)cn1)n1cc(-c2nc(-c3cnn([C@@H](C)[C@H](O)CO)c3)cn3nccc23)cn1
InChIInChI=1S/C42H52N14O4/c1-6-34(53-21-33(17-48-53)42-39-8-11-43-55(39)22-36(49-42)30-14-46-52(18-30)29(5)40(59)25-58)9-12-60-26-35(24-57)54-19-31(15-47-54)37-23-56-38(7-10-44-56)41(50-37)32-16-45-51(20-32)28(4)13-27(2)3/h7-8,10-11,14-23,27-29,34-35,40,57-59H,6,9,12-13,24-26H2,1-5H3/t28-,29+,34?,35?,40-/m1/s1
InChIKeyGYUVOJRBJNQVMW-VGUYHZFMSA-N
XLogP5.34
TPSA201.58 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.97
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol?
The IUPAC name of (2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol (CID 155027478) is (2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol?
The canonical SMILES for (2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol is CCC(CCOCC(CO)n1cc(-c2cn3nccc3c(-c3cnn([C@H](C)CC(C)C)c3)n2)cn1)n1cc(-c2nc(-c3cnn([C@@H](C)[C@H](O)CO)c3)cn3nccc23)cn1.
What is the InChIKey of (2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol?
The InChIKey is GYUVOJRBJNQVMW-VGUYHZFMSA-N. The full InChI is InChI=1S/C42H52N14O4/c1-6-34(53-21-33(17-48-53)42-39-8-11-43-55(39)22-36(49-42)30-14-46-52(18-30)29(5)40(59)25-58)9-12-60-26-35(24-57)54-19-31(15-47-54)37-23-56-38(7-10-44-56)41(50-37)32-16-45-51(20-32)28(4)13-27(2)3/h7-8,10-11,14-23,27-29,34-35,40,57-59H,6,9,12-13,24-26H2,1-5H3/t28-,29+,34?,35?,40-/m1/s1.
What are the key properties of (2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol?
(2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol has a molecular weight of 816.97 g/mol, XLogP of 5.34, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[4-[4-[1-[1-[3-hydroxy-2-[4-[4-[1-[(2R)-4-methylpentan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]propoxy]pentan-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]butane-1,2-diol is sourced from PubChem (CID 155027478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).