(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C165H207F5N10O12 — CID 91195953

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(O)(CCCc3ccc(F)c(F)c3)CC2)[C@@H](c2ccccc2)C1.Cc1cc(CCCC2CCN(C[C@H]3CN([C@@H](C(=O)O)C(C)C)C[C@@H]3c3ccccc3)CC2)ccc1F.O=C(O)[C@@H](c1cccc2ccccc12)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](c1cccc2ccccc12)N1C[C@H](CN2CCC(O)(CCCc3ccc(F)c(F)c3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C37H40F2N2O3.C37H42N2O2.C31H43FN2O2.C30H40F2N2O3.C30H42N2O2/c38-33-16-15-26(22-34(33)39)8-7-17-37(44)18-20-40(21-19-37)23-29-24-41(25-32(29)28-9-2-1-3-10-28)35(36(42)43)31-14-6-12-27-11-4-5-13-30(27)31;40-37(41)36(34-20-10-18-30-17-7-8-19-33(30)34)39-26-32(35(27-39)31-15-5-2-6-16-31)25-38-23-21-29(22-24-38)14-9-13-28-11-3-1-4-12-28;1-22(2)30(31(35)36)34-20-27(28(21-34)26-10-5-4-6-11-26)19-33-16-14-24(15-17-33)8-7-9-25-12-13-29(32)23(3)18-25;1-21(2)28(29(35)36)34-19-24(25(20-34)23-8-4-3-5-9-23)18-33-15-13-30(37,14-16-33)12-6-7-22-10-11-26(31)27(32)17-22;1-23(2)29(30(33)34)32-21-27(28(22-32)26-14-7-4-8-15-26)20-31-18-16-25(17-19-31)13-9-12-24-10-5-3-6-11-24/h1-6,9-16,22,29,32,35,44H,7-8,17-21,23-25H2,(H,42,43);1-8,10-12,15-20,29,32,35-36H,9,13-14,21-27H2,(H,40,41);4-6,10-13,18,22,24,27-28,30H,7-9,14-17,19-21H2,1-3H3,(H,35,36);3-5,8-11,17,21,24-25,28,37H,6-7,12-16,18-20H2,1-2H3,(H,35,36);3-8,10-11,14-15,23,25,27-29H,9,12-13,16-22H2,1-2H3,(H,33,34)/t29-,32+,35+;32-,35+,36+;27-,28+,30+;24-,25+,28+;27-,28+,29+/m00000/s1
InChIKeyYUIKQCQZLBONSC-HSHJRHQZSA-N
MW2617.52 g/mol
LogP30.70
Rot. Bonds50

About (2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 91195953) has the molecular formula C165H207F5N10O12 and a molecular weight of 2617.52 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID91195953
Molecular FormulaC165H207F5N10O12
Molecular Weight2617.52 g/mol
Exact Mass2615.58
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(O)(CCCc3ccc(F)c(F)c3)CC2)[C@@H](c2ccccc2)C1.Cc1cc(CCCC2CCN(C[C@H]3CN([C@@H](C(=O)O)C(C)C)C[C@@H]3c3ccccc3)CC2)ccc1F.O=C(O)[C@@H](c1cccc2ccccc12)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](c1cccc2ccccc12)N1C[C@H](CN2CCC(O)(CCCc3ccc(F)c(F)c3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C37H40F2N2O3.C37H42N2O2.C31H43FN2O2.C30H40F2N2O3.C30H42N2O2/c38-33-16-15-26(22-34(33)39)8-7-17-37(44)18-20-40(21-19-37)23-29-24-41(25-32(29)28-9-2-1-3-10-28)35(36(42)43)31-14-6-12-27-11-4-5-13-30(27)31;40-37(41)36(34-20-10-18-30-17-7-8-19-33(30)34)39-26-32(35(27-39)31-15-5-2-6-16-31)25-38-23-21-29(22-24-38)14-9-13-28-11-3-1-4-12-28;1-22(2)30(31(35)36)34-20-27(28(21-34)26-10-5-4-6-11-26)19-33-16-14-24(15-17-33)8-7-9-25-12-13-29(32)23(3)18-25;1-21(2)28(29(35)36)34-19-24(25(20-34)23-8-4-3-5-9-23)18-33-15-13-30(37,14-16-33)12-6-7-22-10-11-26(31)27(32)17-22;1-23(2)29(30(33)34)32-21-27(28(22-32)26-14-7-4-8-15-26)20-31-18-16-25(17-19-31)13-9-12-24-10-5-3-6-11-24/h1-6,9-16,22,29,32,35,44H,7-8,17-21,23-25H2,(H,42,43);1-8,10-12,15-20,29,32,35-36H,9,13-14,21-27H2,(H,40,41);4-6,10-13,18,22,24,27-28,30H,7-9,14-17,19-21H2,1-3H3,(H,35,36);3-5,8-11,17,21,24-25,28,37H,6-7,12-16,18-20H2,1-2H3,(H,35,36);3-8,10-11,14-15,23,25,27-29H,9,12-13,16-22H2,1-2H3,(H,33,34)/t29-,32+,35+;32-,35+,36+;27-,28+,30+;24-,25+,28+;27-,28+,29+/m00000/s1
InChIKeyYUIKQCQZLBONSC-HSHJRHQZSA-N
XLogP30.70
TPSA259.36 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds50
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002617.52
LogP ≤ 530.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze (2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 20672546
2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
CID 59963377
3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 21180644
(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
2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 20672480
N-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;N-methyl-N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]benzamide
CID 91356325
(2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 501059
(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 501062
3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
CID 21180797
(2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 142021359
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid
CID 20672349
(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(3-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3-ethynyl-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 90890017

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 91195953) is (2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(O)(CCCc3ccc(F)c(F)c3)CC2)[C@@H](c2ccccc2)C1.Cc1cc(CCCC2CCN(C[C@H]3CN([C@@H](C(=O)O)C(C)C)C[C@@H]3c3ccccc3)CC2)ccc1F.O=C(O)[C@@H](c1cccc2ccccc12)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)[C@@H](c1cccc2ccccc12)N1C[C@H](CN2CCC(O)(CCCc3ccc(F)c(F)c3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is YUIKQCQZLBONSC-HSHJRHQZSA-N. The full InChI is InChI=1S/C37H40F2N2O3.C37H42N2O2.C31H43FN2O2.C30H40F2N2O3.C30H42N2O2/c38-33-16-15-26(22-34(33)39)8-7-17-37(44)18-20-40(21-19-37)23-29-24-41(25-32(29)28-9-2-1-3-10-28)35(36(42)43)31-14-6-12-27-11-4-5-13-30(27)31;40-37(41)36(34-20-10-18-30-17-7-8-19-33(30)34)39-26-32(35(27-39)31-15-5-2-6-16-31)25-38-23-21-29(22-24-38)14-9-13-28-11-3-1-4-12-28;1-22(2)30(31(35)36)34-20-27(28(21-34)26-10-5-4-6-11-26)19-33-16-14-24(15-17-33)8-7-9-25-12-13-29(32)23(3)18-25;1-21(2)28(29(35)36)34-19-24(25(20-34)23-8-4-3-5-9-23)18-33-15-13-30(37,14-16-33)12-6-7-22-10-11-26(31)27(32)17-22;1-23(2)29(30(33)34)32-21-27(28(22-32)26-14-7-4-8-15-26)20-31-18-16-25(17-19-31)13-9-12-24-10-5-3-6-11-24/h1-6,9-16,22,29,32,35,44H,7-8,17-21,23-25H2,(H,42,43);1-8,10-12,15-20,29,32,35-36H,9,13-14,21-27H2,(H,40,41);4-6,10-13,18,22,24,27-28,30H,7-9,14-17,19-21H2,1-3H3,(H,35,36);3-5,8-11,17,21,24-25,28,37H,6-7,12-16,18-20H2,1-2H3,(H,35,36);3-8,10-11,14-15,23,25,27-29H,9,12-13,16-22H2,1-2H3,(H,33,34)/t29-,32+,35+;32-,35+,36+;27-,28+,30+;24-,25+,28+;27-,28+,29+/m00000/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 2617.52 g/mol, XLogP of 30.70, 50 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 91195953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).