tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C45H64N4O12 — CID 123724662

IUPACtert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(=O)OCC1OC(Oc2n[nH]c(C(C)C)c2Cc2ccc(C=CCCN3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3)cc2C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C45H64N4O12/c1-27(2)37-35(41(47-46-37)60-42-40(58-32(7)53)39(57-31(6)52)38(56-30(5)51)36(59-42)25-55-29(4)50)24-34-15-14-33(23-28(34)3)13-11-12-19-48-20-16-45(26-48)17-21-49(22-18-45)43(54)61-44(8,9)10/h11,13-15,23,27,36,38-40,42H,12,16-22,24-26H2,1-10H3,(H,46,47)
InChIKeyHUFNEZPPZHIUHZ-UHFFFAOYSA-N
MW853.02 g/mol
LogP6.02
Rot. Bonds14

About tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 123724662) has the molecular formula C45H64N4O12 and a molecular weight of 853.02 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID123724662
Molecular FormulaC45H64N4O12
Molecular Weight853.02 g/mol
Exact Mass852.45
IUPAC Nametert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(=O)OCC1OC(Oc2n[nH]c(C(C)C)c2Cc2ccc(C=CCCN3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3)cc2C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C45H64N4O12/c1-27(2)37-35(41(47-46-37)60-42-40(58-32(7)53)39(57-31(6)52)38(56-30(5)51)36(59-42)25-55-29(4)50)24-34-15-14-33(23-28(34)3)13-11-12-19-48-20-16-45(26-48)17-21-49(22-18-45)43(54)61-44(8,9)10/h11,13-15,23,27,36,38-40,42H,12,16-22,24-26H2,1-10H3,(H,46,47)
InChIKeyHUFNEZPPZHIUHZ-UHFFFAOYSA-N
XLogP6.02
TPSA185.12 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.02
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

[(2R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-(2,8-diazaspiro[4.5]decan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 163714083
(2S,3R,4S,5S,6R)-2-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-6-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate;tert-butyl 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 2-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 159940580
tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 123602020
2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid
CID 68535916
6-[[4-[[4-[4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-2-(hydroxymethyl)oxane-3,4-diol
CID 123423812
benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate
CID 68538194
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 87490190
2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 118065372
[(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate
CID 147904027
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate
CID 67335801
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 118024422
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 15981306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 123724662) is tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(=O)OCC1OC(Oc2n[nH]c(C(C)C)c2Cc2ccc(C=CCCN3CCC4(CCN(C(=O)OC(C)(C)C)CC4)C3)cc2C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is HUFNEZPPZHIUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N4O12/c1-27(2)37-35(41(47-46-37)60-42-40(58-32(7)53)39(57-31(6)52)38(56-30(5)51)36(59-42)25-55-29(4)50)24-34-15-14-33(23-28(34)3)13-11-12-19-48-20-16-45(26-48)17-21-49(22-18-45)43(54)61-44(8,9)10/h11,13-15,23,27,36,38-40,42H,12,16-22,24-26H2,1-10H3,(H,46,47).
What are the key properties of tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 853.02 g/mol, XLogP of 6.02, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 123724662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).