[(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C23H36N4O6S — CID 162369151

IUPAC[(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3cc(OC)ccc3S(C)(=O)=O)NN2)C1
InChIInChI=1S/C23H36N4O6S/c1-5-14(2)24-23(29)33-18-7-6-15(10-18)19-13-21(27-26-19)25-22(28)12-16-11-17(32-3)8-9-20(16)34(4,30)31/h8-9,11,14-15,18-19,21,26-27H,5-7,10,12-13H2,1-4H3,(H,24,29)(H,25,28)/t14-,15-,18+,19?,21?/m0/s1
InChIKeyXNKJUVFNJHYRFI-AUWMORFHSA-N
MW496.63 g/mol
LogP1.64
Rot. Bonds9

About [(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

[(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 162369151) has the molecular formula C23H36N4O6S and a molecular weight of 496.63 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID162369151
Molecular FormulaC23H36N4O6S
Molecular Weight496.63 g/mol
Exact Mass496.24
IUPAC Name[(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3cc(OC)ccc3S(C)(=O)=O)NN2)C1
InChIInChI=1S/C23H36N4O6S/c1-5-14(2)24-23(29)33-18-7-6-15(10-18)19-13-21(27-26-19)25-22(28)12-16-11-17(32-3)8-9-20(16)34(4,30)31/h8-9,11,14-15,18-19,21,26-27H,5-7,10,12-13H2,1-4H3,(H,24,29)(H,25,28)/t14-,15-,18+,19?,21?/m0/s1
InChIKeyXNKJUVFNJHYRFI-AUWMORFHSA-N
XLogP1.64
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 162369142
[(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate
CID 162369342
[(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 154616643
N-cyclohexyl-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212089
[(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate
CID 155040283
(3R)-N-[(2R)-butan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6549496
1-butan-2-yl-3-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]urea
CID 50847793
(4S)-N-hydroxy-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylhexanamide
CID 10292070
2-(5-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847876
N-butan-2-yl-1-[(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 163328451
(3R)-N-[(2R)-butan-2-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784235
N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 17474203

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 162369151) is [(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is CC[C@H](C)NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3cc(OC)ccc3S(C)(=O)=O)NN2)C1.
What is the InChIKey of [(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is XNKJUVFNJHYRFI-AUWMORFHSA-N. The full InChI is InChI=1S/C23H36N4O6S/c1-5-14(2)24-23(29)33-18-7-6-15(10-18)19-13-21(27-26-19)25-22(28)12-16-11-17(32-3)8-9-20(16)34(4,30)31/h8-9,11,14-15,18-19,21,26-27H,5-7,10,12-13H2,1-4H3,(H,24,29)(H,25,28)/t14-,15-,18+,19?,21?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 496.63 g/mol, XLogP of 1.64, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 162369151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).