benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate

C32H42N4O10S — CID 68539020

IUPACbenzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate
SMILESCC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(/C=C/CS(=O)(=O)NCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C32H42N4O10S/c1-20(2)26-24(30(36-35-26)46-31-29(40)28(39)27(38)25(18-37)45-31)17-22-12-10-21(11-13-22)9-6-16-47(42,43)34-15-14-33-32(41)44-19-23-7-4-3-5-8-23/h3-13,20,25,27-29,31,34,37-40H,14-19H2,1-2H3,(H,33,41)(H,35,36)/b9-6+/t25-,27-,28+,29-,31+/m1/s1
InChIKeyPLAQBGWMSWVUOD-WBIRGHPASA-N
MW674.77 g/mol
LogP1.16
Rot. Bonds15

About benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate

benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate (PubChem CID 68539020) has the molecular formula C32H42N4O10S and a molecular weight of 674.77 g/mol. Its IUPAC name is benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate
PubChem CID68539020
Molecular FormulaC32H42N4O10S
Molecular Weight674.77 g/mol
Exact Mass674.26
IUPAC Namebenzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate
SMILESCC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(/C=C/CS(=O)(=O)NCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C32H42N4O10S/c1-20(2)26-24(30(36-35-26)46-31-29(40)28(39)27(38)25(18-37)45-31)17-22-12-10-21(11-13-22)9-6-16-47(42,43)34-15-14-33-32(41)44-19-23-7-4-3-5-8-23/h3-13,20,25,27-29,31,34,37-40H,14-19H2,1-2H3,(H,33,41)(H,35,36)/b9-6+/t25-,27-,28+,29-,31+/m1/s1
InChIKeyPLAQBGWMSWVUOD-WBIRGHPASA-N
XLogP1.16
TPSA212.56 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.77
LogP ≤ 51.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate with MolForge

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Related Compounds

benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate
CID 151073231
(2S,3R,4S,5S,6R)-2-[[4-[(4-aminophenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10453180
N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide
CID 68538720
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[4-[(2-phenylmethoxyphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 91202545
(2S)-2-amino-6-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]hexanamide
CID 68537705
benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate
CID 68945867
N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]propanamide
CID 68538857
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 71451518
(3R,4S,5S,6R)-2-[[4-[[2-[(3-fluorophenyl)methoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91551061
(2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide
CID 11757891
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 87488003
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[[2-(oxan-4-yloxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 21097840

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate (CID 68539020) is benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate is CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(/C=C/CS(=O)(=O)NCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate?
The InChIKey is PLAQBGWMSWVUOD-WBIRGHPASA-N. The full InChI is InChI=1S/C32H42N4O10S/c1-20(2)26-24(30(36-35-26)46-31-29(40)28(39)27(38)25(18-37)45-31)17-22-12-10-21(11-13-22)9-6-16-47(42,43)34-15-14-33-32(41)44-19-23-7-4-3-5-8-23/h3-13,20,25,27-29,31,34,37-40H,14-19H2,1-2H3,(H,33,41)(H,35,36)/b9-6+/t25-,27-,28+,29-,31+/m1/s1.
What are the key properties of benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate?
benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate has a molecular weight of 674.77 g/mol, XLogP of 1.16, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 68539020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).