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

C23H36N4O5S — CID 162369142

IUPAC[(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)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)Cc3ccccc3S(=O)(=O)CC)NN2)C1
InChIInChI=1S/C23H36N4O5S/c1-4-15(3)24-23(29)32-18-11-10-16(12-18)19-14-21(27-26-19)25-22(28)13-17-8-6-7-9-20(17)33(30,31)5-2/h6-9,15-16,18-19,21,26-27H,4-5,10-14H2,1-3H3,(H,24,29)(H,25,28)/t15-,16-,18+,19?,21?/m0/s1
InChIKeyASISLHZSBJBHNQ-KXPALBPVSA-N
MW480.63 g/mol
LogP2.02
Rot. Bonds9

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

[(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 162369142) has the molecular formula C23H36N4O5S and a molecular weight of 480.63 g/mol. Its IUPAC name is [(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID162369142
Molecular FormulaC23H36N4O5S
Molecular Weight480.63 g/mol
Exact Mass480.24
IUPAC Name[(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)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)Cc3ccccc3S(=O)(=O)CC)NN2)C1
InChIInChI=1S/C23H36N4O5S/c1-4-15(3)24-23(29)32-18-11-10-16(12-18)19-14-21(27-26-19)25-22(28)13-17-8-6-7-9-20(17)33(30,31)5-2/h6-9,15-16,18-19,21,26-27H,4-5,10-14H2,1-3H3,(H,24,29)(H,25,28)/t15-,16-,18+,19?,21?/m0/s1
InChIKeyASISLHZSBJBHNQ-KXPALBPVSA-N
XLogP2.02
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,3S)-3-[5-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 162369151
[(1R,3S)-3-[5-[(6-methylpyridine-3-carbonyl)amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 162369284
[(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 162369262
[(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 154616643
[(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
CID 162369280
[(1R,3S)-3-[5-[[2-(5-methoxypyrazin-2-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-ethylcyclopropyl)carbamate
CID 162369342
[(1R,3S)-3-[5-[[2-(5-chloro-3-methyl-2-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 162369332
[(1S,3R)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] 2,2-dimethylazetidine-1-carboxylate
CID 162369185
[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 155040536
1-(2-ethylsulfonylphenyl)-N-methylpropan-2-amine
CID 63199723
[(1R,3S)-3-[3-[[2-(2-sulfamoylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
CID 154616396
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 24703260

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 162369142) is [(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)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)Cc3ccccc3S(=O)(=O)CC)NN2)C1.
What is the InChIKey of [(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is ASISLHZSBJBHNQ-KXPALBPVSA-N. The full InChI is InChI=1S/C23H36N4O5S/c1-4-15(3)24-23(29)32-18-11-10-16(12-18)19-14-21(27-26-19)25-22(28)13-17-8-6-7-9-20(17)33(30,31)5-2/h6-9,15-16,18-19,21,26-27H,4-5,10-14H2,1-3H3,(H,24,29)(H,25,28)/t15-,16-,18+,19?,21?/m0/s1.
What are the key properties of [(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 480.63 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 162369142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).