(2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide

C36H54N6O3 — CID 67905696

IUPAC(2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide
SMILESCCCCN(NC(C)=O)C(=O)[C@@H](C[C@H](O)[C@@H](CC1CCCCC1)c1nnc2c(CC(C)C)nc(-c3ccccc3)cn12)C(C)C
InChIInChI=1S/C36H54N6O3/c1-7-8-19-42(40-26(6)43)36(45)29(25(4)5)22-33(44)30(21-27-15-11-9-12-16-27)34-38-39-35-31(20-24(2)3)37-32(23-41(34)35)28-17-13-10-14-18-28/h10,13-14,17-18,23-25,27,29-30,33,44H,7-9,11-12,15-16,19-22H2,1-6H3,(H,40,43)/t29-,30+,33-/m0/s1
InChIKeyAJUNQZXGSOINQS-VATRQPNGSA-N
MW618.87 g/mol
LogP6.75
Rot. Bonds14

About (2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide

(2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide (PubChem CID 67905696) has the molecular formula C36H54N6O3 and a molecular weight of 618.87 g/mol. Its IUPAC name is (2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide.

Molecular Properties

Compound Name(2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide
PubChem CID67905696
Molecular FormulaC36H54N6O3
Molecular Weight618.87 g/mol
Exact Mass618.43
IUPAC Name(2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide
SMILESCCCCN(NC(C)=O)C(=O)[C@@H](C[C@H](O)[C@@H](CC1CCCCC1)c1nnc2c(CC(C)C)nc(-c3ccccc3)cn12)C(C)C
InChIInChI=1S/C36H54N6O3/c1-7-8-19-42(40-26(6)43)36(45)29(25(4)5)22-33(44)30(21-27-15-11-9-12-16-27)34-38-39-35-31(20-24(2)3)37-32(23-41(34)35)28-17-13-10-14-18-28/h10,13-14,17-18,23-25,27,29-30,33,44H,7-9,11-12,15-16,19-22H2,1-6H3,(H,40,43)/t29-,30+,33-/m0/s1
InChIKeyAJUNQZXGSOINQS-VATRQPNGSA-N
XLogP6.75
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.87
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide?
The IUPAC name of (2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide (CID 67905696) is (2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide.
What is the SMILES notation for (2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide?
The canonical SMILES for (2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide is CCCCN(NC(C)=O)C(=O)[C@@H](C[C@H](O)[C@@H](CC1CCCCC1)c1nnc2c(CC(C)C)nc(-c3ccccc3)cn12)C(C)C.
What is the InChIKey of (2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide?
The InChIKey is AJUNQZXGSOINQS-VATRQPNGSA-N. The full InChI is InChI=1S/C36H54N6O3/c1-7-8-19-42(40-26(6)43)36(45)29(25(4)5)22-33(44)30(21-27-15-11-9-12-16-27)34-38-39-35-31(20-24(2)3)37-32(23-41(34)35)28-17-13-10-14-18-28/h10,13-14,17-18,23-25,27,29-30,33,44H,7-9,11-12,15-16,19-22H2,1-6H3,(H,40,43)/t29-,30+,33-/m0/s1.
What are the key properties of (2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide?
(2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide has a molecular weight of 618.87 g/mol, XLogP of 6.75, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-N'-acetyl-N-butyl-6-cyclohexyl-4-hydroxy-5-[8-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2-propan-2-ylhexanehydrazide is sourced from PubChem (CID 67905696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).