[(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate

C24H34N4O6S — CID 155040283

IUPAC[(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate
SMILESCOc1ccc(S(C)(=O)=O)c(CC(=O)Nc2cc([C@H]3CC[C@@H](COC(=O)NC(C)(C)C)C3)[nH]n2)c1
InChIInChI=1S/C24H34N4O6S/c1-24(2,3)26-23(30)34-14-15-6-7-16(10-15)19-13-21(28-27-19)25-22(29)12-17-11-18(33-4)8-9-20(17)35(5,31)32/h8-9,11,13,15-16H,6-7,10,12,14H2,1-5H3,(H,26,30)(H2,25,27,28,29)/t15-,16+/m1/s1
InChIKeyKNWUPHHSMQIMOJ-CVEARBPZSA-N
MW506.63 g/mol
LogP3.41
Rot. Bonds8

About [(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate

[(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate (PubChem CID 155040283) has the molecular formula C24H34N4O6S and a molecular weight of 506.63 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate
PubChem CID155040283
Molecular FormulaC24H34N4O6S
Molecular Weight506.63 g/mol
Exact Mass506.22
IUPAC Name[(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate
SMILESCOc1ccc(S(C)(=O)=O)c(CC(=O)Nc2cc([C@H]3CC[C@@H](COC(=O)NC(C)(C)C)C3)[nH]n2)c1
InChIInChI=1S/C24H34N4O6S/c1-24(2,3)26-23(30)34-14-15-6-7-16(10-15)19-13-21(28-27-19)25-22(29)12-17-11-18(33-4)8-9-20(17)35(5,31)32/h8-9,11,13,15-16H,6-7,10,12,14H2,1-5H3,(H,26,30)(H2,25,27,28,29)/t15-,16+/m1/s1
InChIKeyKNWUPHHSMQIMOJ-CVEARBPZSA-N
XLogP3.41
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate (CID 155040283) is [(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate is COc1ccc(S(C)(=O)=O)c(CC(=O)Nc2cc([C@H]3CC[C@@H](COC(=O)NC(C)(C)C)C3)[nH]n2)c1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate?
The InChIKey is KNWUPHHSMQIMOJ-CVEARBPZSA-N. The full InChI is InChI=1S/C24H34N4O6S/c1-24(2,3)26-23(30)34-14-15-6-7-16(10-15)19-13-21(28-27-19)25-22(29)12-17-11-18(33-4)8-9-20(17)35(5,31)32/h8-9,11,13,15-16H,6-7,10,12,14H2,1-5H3,(H,26,30)(H2,25,27,28,29)/t15-,16+/m1/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate?
[(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate has a molecular weight of 506.63 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(5-methoxy-2-methylsulfonylphenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 155040283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).