[(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C22H31N5O5S — CID 154616643

IUPAC[(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-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)NC)n[nH]2)C1
InChIInChI=1S/C22H31N5O5S/c1-4-14(2)24-22(29)32-17-10-9-15(11-17)18-13-20(27-26-18)25-21(28)12-16-7-5-6-8-19(16)33(30,31)23-3/h5-8,13-15,17,23H,4,9-12H2,1-3H3,(H,24,29)(H2,25,26,27,28)/t14-,15-,17+/m0/s1
InChIKeyCZTOAWUSFLFOKS-YQQAZPJKSA-N
MW477.59 g/mol
LogP2.66
Rot. Bonds9

About [(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

[(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 154616643) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID154616643
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Name[(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-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)NC)n[nH]2)C1
InChIInChI=1S/C22H31N5O5S/c1-4-14(2)24-22(29)32-17-10-9-15(11-17)18-13-20(27-26-18)25-21(28)12-16-7-5-6-8-19(16)33(30,31)23-3/h5-8,13-15,17,23H,4,9-12H2,1-3H3,(H,24,29)(H2,25,26,27,28)/t14-,15-,17+/m0/s1
InChIKeyCZTOAWUSFLFOKS-YQQAZPJKSA-N
XLogP2.66
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,3S)-3-[3-[[2-(2-sulfamoylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
CID 154616396
[(1R,3S)-3-[3-[[2-(4-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 154616767
[(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 154616740
[3-[3-[[2-(2-formyl-3-hydroxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176998688
[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 176714749
[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2R)-4,4,4-trifluorobutan-2-yl]carbamate
CID 154616540
[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2-methylbutyl)carbamate
CID 155025552
[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874944
[3-[3-[(1-methylsulfonylpiperidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076440
[(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 154616531
[(1S,3R)-3-[3-[(2-propylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170952374
[3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
CID 155025480

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 154616643) is [(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-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)NC)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is CZTOAWUSFLFOKS-YQQAZPJKSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-4-14(2)24-22(29)32-17-10-9-15(11-17)18-13-20(27-26-18)25-21(28)12-16-7-5-6-8-19(16)33(30,31)23-3/h5-8,13-15,17,23H,4,9-12H2,1-3H3,(H,24,29)(H2,25,26,27,28)/t14-,15-,17+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 477.59 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-[2-(methylsulfamoyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 154616643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).