(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

C30H45Cl3FN3O3 — CID 161201384

IUPAC(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
SMILESCCc1onc2c1CCC21CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C30H42FN3O3.3ClH/c1-5-26-24-9-10-30(28(24)32-37-26)11-13-34(14-12-30)18-21-16-23(33(4)27(19(2)3)29(35)36)17-25(21)20-7-6-8-22(31)15-20;;;/h6-8,15,19,21,23,25,27H,5,9-14,16-18H2,1-4H3,(H,35,36);3*1H/t21-,23+,25-,27-;;;/m1.../s1
InChIKeyZKOGWTYPHGCHEC-XDYTZFTLSA-N
MW621.07 g/mol
LogP6.52
Rot. Bonds8

About (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

(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 (PubChem CID 161201384) has the molecular formula C30H45Cl3FN3O3 and a molecular weight of 621.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161201384
Molecular FormulaC30H45Cl3FN3O3
Molecular Weight621.07 g/mol
Exact Mass619.25
IUPAC Name(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
SMILESCCc1onc2c1CCC21CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C30H42FN3O3.3ClH/c1-5-26-24-9-10-30(28(24)32-37-26)11-13-34(14-12-30)18-21-16-23(33(4)27(19(2)3)29(35)36)17-25(21)20-7-6-8-22(31)15-20;;;/h6-8,15,19,21,23,25,27H,5,9-14,16-18H2,1-4H3,(H,35,36);3*1H/t21-,23+,25-,27-;;;/m1.../s1
InChIKeyZKOGWTYPHGCHEC-XDYTZFTLSA-N
XLogP6.52
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.07
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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-[[(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-[[(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-[[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-[[(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)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride
CID 70157447
(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59880129
(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076713
(2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 173184549
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1onc2c1CCC21CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is ZKOGWTYPHGCHEC-XDYTZFTLSA-N. The full InChI is InChI=1S/C30H42FN3O3.3ClH/c1-5-26-24-9-10-30(28(24)32-37-26)11-13-34(14-12-30)18-21-16-23(33(4)27(19(2)3)29(35)36)17-25(21)20-7-6-8-22(31)15-20;;;/h6-8,15,19,21,23,25,27H,5,9-14,16-18H2,1-4H3,(H,35,36);3*1H/t21-,23+,25-,27-;;;/m1.../s1.
What are the key properties of (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?
(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 has a molecular weight of 621.07 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161201384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).