(2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride

C34H54Cl3FN4O2 — CID 159052304

IUPAC(2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride
SMILESCCc1nn(CC)c2c1CCC21CCN(C[C@H]2C[C@H]([C@@H](C(=O)O)N(C)C(C)(C)CC)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C34H51FN4O2.3ClH/c1-7-29-27-13-14-34(31(27)39(9-3)36-29)15-17-38(18-16-34)22-25-19-24(21-28(25)23-11-10-12-26(35)20-23)30(32(40)41)37(6)33(4,5)8-2;;;/h10-12,20,24-25,28,30H,7-9,13-19,21-22H2,1-6H3,(H,40,41);3*1H/t24-,25+,28+,30-;;;/m0.../s1
InChIKeyPKSLPUKTLIJNIU-VWZJATKMSA-N
MW676.19 g/mol
LogP7.53
Rot. Bonds10

About (2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride

(2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride (PubChem CID 159052304) has the molecular formula C34H54Cl3FN4O2 and a molecular weight of 676.19 g/mol. Its IUPAC name is (2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride.

Molecular Properties

Compound Name(2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride
PubChem CID159052304
Molecular FormulaC34H54Cl3FN4O2
Molecular Weight676.19 g/mol
Exact Mass674.33
IUPAC Name(2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride
SMILESCCc1nn(CC)c2c1CCC21CCN(C[C@H]2C[C@H]([C@@H](C(=O)O)N(C)C(C)(C)CC)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C34H51FN4O2.3ClH/c1-7-29-27-13-14-34(31(27)39(9-3)36-29)15-17-38(18-16-34)22-25-19-24(21-28(25)23-11-10-12-26(35)20-23)30(32(40)41)37(6)33(4,5)8-2;;;/h10-12,20,24-25,28,30H,7-9,13-19,21-22H2,1-6H3,(H,40,41);3*1H/t24-,25+,28+,30-;;;/m0.../s1
InChIKeyPKSLPUKTLIJNIU-VWZJATKMSA-N
XLogP7.53
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.19
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride with MolForge

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Related Compounds

(2R)-2-[[(4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3,5-difluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 162082895
(2R)-2-[[(1R,3S,4S)-3-[(1-ethyl-3-methylspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 160745007
(2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 161193620
(2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 58681200
(2R)-2-[[(1R,3S,4S)-3-[(3-ethylspiro[4,5-dihydrocyclopenta[c][1,2]oxazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 161201384
3-cyclopropyl-2-[(4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid
CID 142033756
(2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 173184507
(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 5481119
(2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 173185263
(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076711
(2R,3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid
CID 59076726
(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride
CID 21136059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride?
The IUPAC name of (2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride (CID 159052304) is (2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride.
What is the SMILES notation for (2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride?
The canonical SMILES for (2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride is CCc1nn(CC)c2c1CCC21CCN(C[C@H]2C[C@H]([C@@H](C(=O)O)N(C)C(C)(C)CC)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride?
The InChIKey is PKSLPUKTLIJNIU-VWZJATKMSA-N. The full InChI is InChI=1S/C34H51FN4O2.3ClH/c1-7-29-27-13-14-34(31(27)39(9-3)36-29)15-17-38(18-16-34)22-25-19-24(21-28(25)23-11-10-12-26(35)20-23)30(32(40)41)37(6)33(4,5)8-2;;;/h10-12,20,24-25,28,30H,7-9,13-19,21-22H2,1-6H3,(H,40,41);3*1H/t24-,25+,28+,30-;;;/m0.../s1.
What are the key properties of (2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride?
(2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride has a molecular weight of 676.19 g/mol, XLogP of 7.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride is sourced from PubChem (CID 159052304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).