(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C130H172F3N15O9 — CID 159073957

IUPAC(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESC=CCn1c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)nc2ccccc21.CCCc1nc2ccccc2n1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(C3CN=C(Cc4ccccc4)O3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(C(F)(F)F)n[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C34H44N4O2.C34H46N4O2.C34H45N3O3.C28H37F3N4O2/c1-2-19-38-31-16-10-9-15-30(31)35-33(38)27-17-20-36(21-18-27)22-28-23-37(24-29(28)25-11-5-3-6-12-25)32(34(39)40)26-13-7-4-8-14-26;1-2-11-32-35-30-16-9-10-17-31(30)38(32)28-18-20-36(21-19-28)22-27-23-37(24-29(27)25-12-5-3-6-13-25)33(34(39)40)26-14-7-4-8-15-26;38-34(39)33(28-14-8-3-9-15-28)37-23-29(30(24-37)26-12-6-2-7-13-26)22-36-18-16-27(17-19-36)31-21-35-32(40-31)20-25-10-4-1-5-11-25;29-28(30,31)25-15-24(32-33-25)20-11-13-34(14-12-20)16-22-17-35(18-23(22)19-7-3-1-4-8-19)26(27(36)37)21-9-5-2-6-10-21/h2-3,5-6,9-12,15-16,26-29,32H,1,4,7-8,13-14,17-24H2,(H,39,40);3,5-6,9-10,12-13,16-17,26-29,33H,2,4,7-8,11,14-15,18-24H2,1H3,(H,39,40);1-2,4-7,10-13,27-31,33H,3,8-9,14-24H2,(H,38,39);1,3-4,7-8,15,20-23,26H,2,5-6,9-14,16-18H2,(H,32,33)(H,36,37)/t28-,29+,32+;27-,29+,33+;29-,30+,31?,33+;22-,23+,26+/m0000/s1
InChIKeyKAABYOSWABQJAA-PBTVYTRDSA-N
MW2145.90 g/mol
LogP23.37
Rot. Bonds34

About (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 159073957) has the molecular formula C130H172F3N15O9 and a molecular weight of 2145.90 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID159073957
Molecular FormulaC130H172F3N15O9
Molecular Weight2145.90 g/mol
Exact Mass2144.34
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESC=CCn1c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)nc2ccccc21.CCCc1nc2ccccc2n1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(C3CN=C(Cc4ccccc4)O3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(C(F)(F)F)n[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C34H44N4O2.C34H46N4O2.C34H45N3O3.C28H37F3N4O2/c1-2-19-38-31-16-10-9-15-30(31)35-33(38)27-17-20-36(21-18-27)22-28-23-37(24-29(28)25-11-5-3-6-12-25)32(34(39)40)26-13-7-4-8-14-26;1-2-11-32-35-30-16-9-10-17-31(30)38(32)28-18-20-36(21-19-28)22-27-23-37(24-29(27)25-12-5-3-6-13-25)33(34(39)40)26-14-7-4-8-15-26;38-34(39)33(28-14-8-3-9-15-28)37-23-29(30(24-37)26-12-6-2-7-13-26)22-36-18-16-27(17-19-36)31-21-35-32(40-31)20-25-10-4-1-5-11-25;29-28(30,31)25-15-24(32-33-25)20-11-13-34(14-12-20)16-22-17-35(18-23(22)19-7-3-1-4-8-19)26(27(36)37)21-9-5-2-6-10-21/h2-3,5-6,9-12,15-16,26-29,32H,1,4,7-8,13-14,17-24H2,(H,39,40);3,5-6,9-10,12-13,16-17,26-29,33H,2,4,7-8,11,14-15,18-24H2,1H3,(H,39,40);1-2,4-7,10-13,27-31,33H,3,8-9,14-24H2,(H,38,39);1,3-4,7-8,15,20-23,26H,2,5-6,9-14,16-18H2,(H,32,33)(H,36,37)/t28-,29+,32+;27-,29+,33+;29-,30+,31?,33+;22-,23+,26+/m0000/s1
InChIKeyKAABYOSWABQJAA-PBTVYTRDSA-N
XLogP23.37
TPSA261.03 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002145.90
LogP ≤ 523.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(2-fluorophenyl)-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 158247774
(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 161211445
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[6-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(4S)-3-phenyl-4-[[4-[5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid
CID 161733430
bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-(4-methylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-phenylpropan-2-yl)-1,3,5-triazin-2-amine;methane;methyl (2R)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate;methyl (2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate
CID 157900239
bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-(4-methylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-phenylpropan-2-yl)-1,3,5-triazin-2-amine;methyl (2R)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate;methyl (2S)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate
CID 159768902
(2R)-2-[(3S,4S)-3-[[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 160693314
(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(1-ethyl-3-phenylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(4S)-3-[[4-(5-fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 161325126
bis(4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-(4-methylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine);4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-(2-phenylpropan-2-yl)-1,3,5-triazin-2-amine;methyl (2R)-2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate
CID 161489312

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 159073957) is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is C=CCn1c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)nc2ccccc21.CCCc1nc2ccccc2n1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(C3CN=C(Cc4ccccc4)O3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(C(F)(F)F)n[nH]3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is KAABYOSWABQJAA-PBTVYTRDSA-N. The full InChI is InChI=1S/C34H44N4O2.C34H46N4O2.C34H45N3O3.C28H37F3N4O2/c1-2-19-38-31-16-10-9-15-30(31)35-33(38)27-17-20-36(21-18-27)22-28-23-37(24-29(28)25-11-5-3-6-12-25)32(34(39)40)26-13-7-4-8-14-26;1-2-11-32-35-30-16-9-10-17-31(30)38(32)28-18-20-36(21-19-28)22-27-23-37(24-29(27)25-12-5-3-6-13-25)33(34(39)40)26-14-7-4-8-15-26;38-34(39)33(28-14-8-3-9-15-28)37-23-29(30(24-37)26-12-6-2-7-13-26)22-36-18-16-27(17-19-36)31-21-35-32(40-31)20-25-10-4-1-5-11-25;29-28(30,31)25-15-24(32-33-25)20-11-13-34(14-12-20)16-22-17-35(18-23(22)19-7-3-1-4-8-19)26(27(36)37)21-9-5-2-6-10-21/h2-3,5-6,9-12,15-16,26-29,32H,1,4,7-8,13-14,17-24H2,(H,39,40);3,5-6,9-10,12-13,16-17,26-29,33H,2,4,7-8,11,14-15,18-24H2,1H3,(H,39,40);1-2,4-7,10-13,27-31,33H,3,8-9,14-24H2,(H,38,39);1,3-4,7-8,15,20-23,26H,2,5-6,9-14,16-18H2,(H,32,33)(H,36,37)/t28-,29+,32+;27-,29+,33+;29-,30+,31?,33+;22-,23+,26+/m0000/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 2145.90 g/mol, XLogP of 23.37, 34 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4,5-dihydro-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(1-prop-2-enylbenzimidazol-2-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-propylbenzimidazol-1-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 159073957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).