(2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C154H202F4N14O20 — CID 161334831

IUPAC(2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC1(C)CCO[C@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)C1.CC1(C)CO[C@@H](c2ccc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)C1.O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CC2(CCO1)CC2)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1cc(F)ccc1[C@H]1CC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/2C31H40FN3O4.C31H41FN2O4.C31H43N3O4.C30H38FN3O4/c32-22-7-9-25(27-19-31(11-12-31)13-17-39-27)26(18-22)28(30(36)37)35-15-10-24(20-35)38-16-2-1-5-23-8-6-21-4-3-14-33-29(21)34-23;32-22-7-9-25(27-10-12-31(13-14-31)20-39-27)26(18-22)28(30(36)37)35-16-11-24(19-35)38-17-2-1-5-23-8-6-21-4-3-15-33-29(21)34-23;1-31(2)18-28(38-20-31)25-13-11-22(32)17-26(25)29(30(35)36)34-15-14-24(19-34)37-16-6-5-8-23-12-10-21-7-3-4-9-27(21)33-23;1-31(2)15-19-38-27(20-31)25-10-3-4-11-26(25)28(30(35)36)34-17-14-24(21-34)37-18-6-5-9-23-13-12-22-8-7-16-32-29(22)33-23;31-21-7-9-24(26-17-30(11-12-30)19-38-26)25(16-21)27(29(35)36)34-14-10-23(18-34)37-15-2-1-5-22-8-6-20-4-3-13-32-28(20)33-22/h2*6-9,18,24,27-28H,1-5,10-17,19-20H2,(H,33,34)(H,36,37);10-13,17,24,28-29H,3-9,14-16,18-20H2,1-2H3,(H,35,36);3-4,10-13,24,27-28H,5-9,14-21H2,1-2H3,(H,32,33)(H,35,36);6-9,16,23,26-27H,1-5,10-15,17-19H2,(H,32,33)(H,35,36)/t2*24-,27+,28+;24-,28-,29+;24-,27+,28+;23-,26-,27+/m11111/s1
InChIKeyVLWVMWMJCJILQN-NFZYZQHLSA-N
MW2645.38 g/mol
LogP27.34
Rot. Bonds50

About (2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 161334831) has the molecular formula C154H202F4N14O20 and a molecular weight of 2645.38 g/mol. Its IUPAC name is (2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID161334831
Molecular FormulaC154H202F4N14O20
Molecular Weight2645.38 g/mol
Exact Mass2643.52
IUPAC Name(2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC1(C)CCO[C@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)C1.CC1(C)CO[C@@H](c2ccc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)C1.O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CC2(CCO1)CC2)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1cc(F)ccc1[C@H]1CC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/2C31H40FN3O4.C31H41FN2O4.C31H43N3O4.C30H38FN3O4/c32-22-7-9-25(27-19-31(11-12-31)13-17-39-27)26(18-22)28(30(36)37)35-15-10-24(20-35)38-16-2-1-5-23-8-6-21-4-3-14-33-29(21)34-23;32-22-7-9-25(27-10-12-31(13-14-31)20-39-27)26(18-22)28(30(36)37)35-16-11-24(19-35)38-17-2-1-5-23-8-6-21-4-3-15-33-29(21)34-23;1-31(2)18-28(38-20-31)25-13-11-22(32)17-26(25)29(30(35)36)34-15-14-24(19-34)37-16-6-5-8-23-12-10-21-7-3-4-9-27(21)33-23;1-31(2)15-19-38-27(20-31)25-10-3-4-11-26(25)28(30(35)36)34-17-14-24(21-34)37-18-6-5-9-23-13-12-22-8-7-16-32-29(22)33-23;31-21-7-9-24(26-17-30(11-12-30)19-38-26)25(16-21)27(29(35)36)34-14-10-23(18-34)37-15-2-1-5-22-8-6-20-4-3-13-32-28(20)33-22/h2*6-9,18,24,27-28H,1-5,10-17,19-20H2,(H,33,34)(H,36,37);10-13,17,24,28-29H,3-9,14-16,18-20H2,1-2H3,(H,35,36);3-4,10-13,24,27-28H,5-9,14-21H2,1-2H3,(H,32,33)(H,35,36);6-9,16,23,26-27H,1-5,10-15,17-19H2,(H,32,33)(H,35,36)/t2*24-,27+,28+;24-,28-,29+;24-,27+,28+;23-,26-,27+/m11111/s1
InChIKeyVLWVMWMJCJILQN-NFZYZQHLSA-N
XLogP27.34
TPSA407.57 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds50
Heavy Atoms192
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002645.38
LogP ≤ 527.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 161334831) is (2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC1(C)CCO[C@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)C1.CC1(C)CO[C@@H](c2ccc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)C1.O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CC2(CCO1)CC2)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1cc(F)ccc1[C@H]1CC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is VLWVMWMJCJILQN-NFZYZQHLSA-N. The full InChI is InChI=1S/2C31H40FN3O4.C31H41FN2O4.C31H43N3O4.C30H38FN3O4/c32-22-7-9-25(27-19-31(11-12-31)13-17-39-27)26(18-22)28(30(36)37)35-15-10-24(20-35)38-16-2-1-5-23-8-6-21-4-3-14-33-29(21)34-23;32-22-7-9-25(27-10-12-31(13-14-31)20-39-27)26(18-22)28(30(36)37)35-16-11-24(19-35)38-17-2-1-5-23-8-6-21-4-3-15-33-29(21)34-23;1-31(2)18-28(38-20-31)25-13-11-22(32)17-26(25)29(30(35)36)34-15-14-24(19-34)37-16-6-5-8-23-12-10-21-7-3-4-9-27(21)33-23;1-31(2)15-19-38-27(20-31)25-10-3-4-11-26(25)28(30(35)36)34-17-14-24(21-34)37-18-6-5-9-23-13-12-22-8-7-16-32-29(22)33-23;31-21-7-9-24(26-17-30(11-12-30)19-38-26)25(16-21)27(29(35)36)34-14-10-23(18-34)37-15-2-1-5-22-8-6-20-4-3-13-32-28(20)33-22/h2*6-9,18,24,27-28H,1-5,10-17,19-20H2,(H,33,34)(H,36,37);10-13,17,24,28-29H,3-9,14-16,18-20H2,1-2H3,(H,35,36);3-4,10-13,24,27-28H,5-9,14-21H2,1-2H3,(H,32,33)(H,35,36);6-9,16,23,26-27H,1-5,10-15,17-19H2,(H,32,33)(H,35,36)/t2*24-,27+,28+;24-,28-,29+;24-,27+,28+;23-,26-,27+/m11111/s1.
What are the key properties of (2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
(2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 2645.38 g/mol, XLogP of 27.34, 50 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2S)-4,4-dimethyloxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[2-[(2R)-4,4-dimethyloxolan-2-yl]-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6R)-5-oxaspiro[2.4]heptan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(7S)-6-oxaspiro[2.5]octan-7-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 161334831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).