(2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid

C170H229Cl6F4N19O15 — CID 160604901

IUPAC(2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
SMILESCCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.CCN(C(=O)NCc1ccc(Cl)cc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.CCN(C(=O)NCc1cccc(Cl)c1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.O=C(CC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1)NCc1ccccc1
InChIInChI=1S/C35H47Cl2FN4O3.C34H45Cl2FN4O3.2C34H46ClFN4O3.C33H45N3O3/c1-2-15-42(35(45)39-20-24-11-12-31(36)32(37)18-24)29-13-16-40(17-14-29)21-27-22-41(23-30(27)26-9-6-10-28(38)19-26)33(34(43)44)25-7-4-3-5-8-25;1-2-41(34(44)38-19-23-11-12-30(35)31(36)17-23)28-13-15-39(16-14-28)20-26-21-40(22-29(26)25-9-6-10-27(37)18-25)32(33(42)43)24-7-4-3-5-8-24;1-2-40(34(43)37-20-24-8-6-12-28(35)18-24)30-14-16-38(17-15-30)21-27-22-39(23-31(27)26-11-7-13-29(36)19-26)32(33(41)42)25-9-4-3-5-10-25;1-2-40(34(43)37-20-24-11-13-28(35)14-12-24)30-15-17-38(18-16-30)21-27-22-39(23-31(27)26-9-6-10-29(36)19-26)32(33(41)42)25-7-4-3-5-8-25;37-31(34-21-26-10-4-1-5-11-26)20-25-16-18-35(19-17-25)22-29-23-36(24-30(29)27-12-6-2-7-13-27)32(33(38)39)28-14-8-3-9-15-28/h6,9-12,18-19,25,27,29-30,33H,2-5,7-8,13-17,20-23H2,1H3,(H,39,45)(H,43,44);6,9-12,17-18,24,26,28-29,32H,2-5,7-8,13-16,19-22H2,1H3,(H,38,44)(H,42,43);6-8,11-13,18-19,25,27,30-32H,2-5,9-10,14-17,20-23H2,1H3,(H,37,43)(H,41,42);6,9-14,19,25,27,30-32H,2-5,7-8,15-18,20-23H2,1H3,(H,37,43)(H,41,42);1-2,4-7,10-13,25,28-30,32H,3,8-9,14-24H2,(H,34,37)(H,38,39)/t27-,30+,33+;26-,29+,32+;2*27-,31+,32+;29-,30+,32+/m00000/s1
InChIKeyRETCODXDBWKAGF-VWJCLLELSA-N
MW3067.53 g/mol
LogP31.75
Rot. Bonds51

About (2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid

(2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (PubChem CID 160604901) has the molecular formula C170H229Cl6F4N19O15 and a molecular weight of 3067.53 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
PubChem CID160604901
Molecular FormulaC170H229Cl6F4N19O15
Molecular Weight3067.53 g/mol
Exact Mass3062.58
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
SMILESCCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.CCN(C(=O)NCc1ccc(Cl)cc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.CCN(C(=O)NCc1cccc(Cl)c1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.O=C(CC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1)NCc1ccccc1
InChIInChI=1S/C35H47Cl2FN4O3.C34H45Cl2FN4O3.2C34H46ClFN4O3.C33H45N3O3/c1-2-15-42(35(45)39-20-24-11-12-31(36)32(37)18-24)29-13-16-40(17-14-29)21-27-22-41(23-30(27)26-9-6-10-28(38)19-26)33(34(43)44)25-7-4-3-5-8-25;1-2-41(34(44)38-19-23-11-12-30(35)31(36)17-23)28-13-15-39(16-14-28)20-26-21-40(22-29(26)25-9-6-10-27(37)18-25)32(33(42)43)24-7-4-3-5-8-24;1-2-40(34(43)37-20-24-8-6-12-28(35)18-24)30-14-16-38(17-15-30)21-27-22-39(23-31(27)26-11-7-13-29(36)19-26)32(33(41)42)25-9-4-3-5-10-25;1-2-40(34(43)37-20-24-11-13-28(35)14-12-24)30-15-17-38(18-16-30)21-27-22-39(23-31(27)26-9-6-10-29(36)19-26)32(33(41)42)25-7-4-3-5-8-25;37-31(34-21-26-10-4-1-5-11-26)20-25-16-18-35(19-17-25)22-29-23-36(24-30(29)27-12-6-2-7-13-27)32(33(38)39)28-14-8-3-9-15-28/h6,9-12,18-19,25,27,29-30,33H,2-5,7-8,13-17,20-23H2,1H3,(H,39,45)(H,43,44);6,9-12,17-18,24,26,28-29,32H,2-5,7-8,13-16,19-22H2,1H3,(H,38,44)(H,42,43);6-8,11-13,18-19,25,27,30-32H,2-5,9-10,14-17,20-23H2,1H3,(H,37,43)(H,41,42);6,9-14,19,25,27,30-32H,2-5,7-8,15-18,20-23H2,1H3,(H,37,43)(H,41,42);1-2,4-7,10-13,25,28-30,32H,3,8-9,14-24H2,(H,34,37)(H,38,39)/t27-,30+,33+;26-,29+,32+;2*27-,31+,32+;29-,30+,32+/m00000/s1
InChIKeyRETCODXDBWKAGF-VWJCLLELSA-N
XLogP31.75
TPSA377.36 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds51
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003067.53
LogP ≤ 531.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze (2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid with MolForge

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Related Compounds

(2R)-2-[(3S,4S)-3-[[4-[(4-aminoperoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzamidoethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
CID 158020148
2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 22458244
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59894965
(2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 59895048
(2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 505881
2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 22458292
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 59963294
(2R)-2-[(3S,4S)-3-[[4-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 59895070
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59895060
2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20672487
(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(benzenesulfonyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 516304
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
CID 53234320

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (CID 160604901) is (2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is CCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.CCN(C(=O)NCc1ccc(Cl)cc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.CCN(C(=O)NCc1cccc(Cl)c1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.O=C(CC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1)NCc1ccccc1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is RETCODXDBWKAGF-VWJCLLELSA-N. The full InChI is InChI=1S/C35H47Cl2FN4O3.C34H45Cl2FN4O3.2C34H46ClFN4O3.C33H45N3O3/c1-2-15-42(35(45)39-20-24-11-12-31(36)32(37)18-24)29-13-16-40(17-14-29)21-27-22-41(23-30(27)26-9-6-10-28(38)19-26)33(34(43)44)25-7-4-3-5-8-25;1-2-41(34(44)38-19-23-11-12-30(35)31(36)17-23)28-13-15-39(16-14-28)20-26-21-40(22-29(26)25-9-6-10-27(37)18-25)32(33(42)43)24-7-4-3-5-8-24;1-2-40(34(43)37-20-24-8-6-12-28(35)18-24)30-14-16-38(17-15-30)21-27-22-39(23-31(27)26-11-7-13-29(36)19-26)32(33(41)42)25-9-4-3-5-10-25;1-2-40(34(43)37-20-24-11-13-28(35)14-12-24)30-15-17-38(18-16-30)21-27-22-39(23-31(27)26-9-6-10-29(36)19-26)32(33(41)42)25-7-4-3-5-8-25;37-31(34-21-26-10-4-1-5-11-26)20-25-16-18-35(19-17-25)22-29-23-36(24-30(29)27-12-6-2-7-13-27)32(33(38)39)28-14-8-3-9-15-28/h6,9-12,18-19,25,27,29-30,33H,2-5,7-8,13-17,20-23H2,1H3,(H,39,45)(H,43,44);6,9-12,17-18,24,26,28-29,32H,2-5,7-8,13-16,19-22H2,1H3,(H,38,44)(H,42,43);6-8,11-13,18-19,25,27,30-32H,2-5,9-10,14-17,20-23H2,1H3,(H,37,43)(H,41,42);6,9-14,19,25,27,30-32H,2-5,7-8,15-18,20-23H2,1H3,(H,37,43)(H,41,42);1-2,4-7,10-13,25,28-30,32H,3,8-9,14-24H2,(H,34,37)(H,38,39)/t27-,30+,33+;26-,29+,32+;2*27-,31+,32+;29-,30+,32+/m00000/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
(2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 3067.53 g/mol, XLogP of 31.75, 51 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 160604901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).