4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C140H159Cl4F6N13O22S4 — CID 158051802

IUPAC4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCCOC[C@@H]1CCCN1[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.CN(C)C(=O)[C@@H]1CCCN1[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC(F)(F)C3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC4(CC4)C3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C36H42ClFN4O6S.C36H43ClFN3O6S.C35H39ClFN3O5S.C33H35ClF3N3O5S/c1-40(2)35(45)31-7-5-13-41(31)23-16-24(19-48-25-11-9-21(10-12-25)36(46)47)42(18-23)33(43)15-22-14-28(37)30(17-29(22)38)39-34(44)27-20-49-32-8-4-3-6-26(27)32;1-2-46-19-24-6-5-13-40(24)25-16-26(20-47-27-11-9-22(10-12-27)36(44)45)41(18-25)34(42)15-23-14-30(37)32(17-31(23)38)39-35(43)29-21-48-33-8-4-3-7-28(29)33;36-28-13-22(29(37)16-30(28)38-33(42)27-19-46-31-4-2-1-3-26(27)31)14-32(41)40-17-23(39-12-11-35(20-39)9-10-35)15-24(40)18-45-25-7-5-21(6-8-25)34(43)44;34-26-11-20(27(35)14-28(26)38-31(42)25-17-46-29-4-2-1-3-24(25)29)12-30(41)40-15-21(39-10-9-33(36,37)18-39)13-22(40)16-45-23-7-5-19(6-8-23)32(43)44/h3-4,6,8,14,17,20-21,23-25,31H,5,7,9-13,15-16,18-19H2,1-2H3,(H,39,44)(H,46,47);3-4,7-8,14,17,21-22,24-27H,2,5-6,9-13,15-16,18-20H2,1H3,(H,39,43)(H,44,45);1-4,13,16,19,21,23-25H,5-12,14-15,17-18,20H2,(H,38,42)(H,43,44);1-4,11,14,17,19,21-23H,5-10,12-13,15-16,18H2,(H,38,42)(H,43,44)/t21?,23-,24-,25?,31-;22?,24-,25-,26-,27?;21?,23-,24-,25?;19?,21-,22-,23?/m0000/s1
InChIKeyFJOMXGGPWWEYMB-PSWQVHRDSA-N
MW2759.95 g/mol
LogP25.35
Rot. Bonds40

About 4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 158051802) has the molecular formula C140H159Cl4F6N13O22S4 and a molecular weight of 2759.95 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID158051802
Molecular FormulaC140H159Cl4F6N13O22S4
Molecular Weight2759.95 g/mol
Exact Mass2755.93
IUPAC Name4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCCOC[C@@H]1CCCN1[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.CN(C)C(=O)[C@@H]1CCCN1[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC(F)(F)C3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC4(CC4)C3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C36H42ClFN4O6S.C36H43ClFN3O6S.C35H39ClFN3O5S.C33H35ClF3N3O5S/c1-40(2)35(45)31-7-5-13-41(31)23-16-24(19-48-25-11-9-21(10-12-25)36(46)47)42(18-23)33(43)15-22-14-28(37)30(17-29(22)38)39-34(44)27-20-49-32-8-4-3-6-26(27)32;1-2-46-19-24-6-5-13-40(24)25-16-26(20-47-27-11-9-22(10-12-27)36(44)45)41(18-25)34(42)15-23-14-30(37)32(17-31(23)38)39-35(43)29-21-48-33-8-4-3-7-28(29)33;36-28-13-22(29(37)16-30(28)38-33(42)27-19-46-31-4-2-1-3-26(27)31)14-32(41)40-17-23(39-12-11-35(20-39)9-10-35)15-24(40)18-45-25-7-5-21(6-8-25)34(43)44;34-26-11-20(27(35)14-28(26)38-31(42)25-17-46-29-4-2-1-3-24(25)29)12-30(41)40-15-21(39-10-9-33(36,37)18-39)13-22(40)16-45-23-7-5-19(6-8-23)32(43)44/h3-4,6,8,14,17,20-21,23-25,31H,5,7,9-13,15-16,18-19H2,1-2H3,(H,39,44)(H,46,47);3-4,7-8,14,17,21-22,24-27H,2,5-6,9-13,15-16,18-20H2,1H3,(H,39,43)(H,44,45);1-4,13,16,19,21,23-25H,5-12,14-15,17-18,20H2,(H,38,42)(H,43,44);1-4,11,14,17,19,21-23H,5-10,12-13,15-16,18H2,(H,38,42)(H,43,44)/t21?,23-,24-,25?,31-;22?,24-,25-,26-,27?;21?,23-,24-,25?;19?,21-,22-,23?/m0000/s1
InChIKeyFJOMXGGPWWEYMB-PSWQVHRDSA-N
XLogP25.35
TPSA426.26 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002759.95
LogP ≤ 525.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze 4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 158051802) is 4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is CCOC[C@@H]1CCCN1[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.CN(C)C(=O)[C@@H]1CCCN1[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC(F)(F)C3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC4(CC4)C3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.
What is the InChIKey of 4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is FJOMXGGPWWEYMB-PSWQVHRDSA-N. The full InChI is InChI=1S/C36H42ClFN4O6S.C36H43ClFN3O6S.C35H39ClFN3O5S.C33H35ClF3N3O5S/c1-40(2)35(45)31-7-5-13-41(31)23-16-24(19-48-25-11-9-21(10-12-25)36(46)47)42(18-23)33(43)15-22-14-28(37)30(17-29(22)38)39-34(44)27-20-49-32-8-4-3-6-26(27)32;1-2-46-19-24-6-5-13-40(24)25-16-26(20-47-27-11-9-22(10-12-27)36(44)45)41(18-25)34(42)15-23-14-30(37)32(17-31(23)38)39-35(43)29-21-48-33-8-4-3-7-28(29)33;36-28-13-22(29(37)16-30(28)38-33(42)27-19-46-31-4-2-1-3-26(27)31)14-32(41)40-17-23(39-12-11-35(20-39)9-10-35)15-24(40)18-45-25-7-5-21(6-8-25)34(43)44;34-26-11-20(27(35)14-28(26)38-31(42)25-17-46-29-4-2-1-3-24(25)29)12-30(41)40-15-21(39-10-9-33(36,37)18-39)13-22(40)16-45-23-7-5-19(6-8-23)32(43)44/h3-4,6,8,14,17,20-21,23-25,31H,5,7,9-13,15-16,18-19H2,1-2H3,(H,39,44)(H,46,47);3-4,7-8,14,17,21-22,24-27H,2,5-6,9-13,15-16,18-20H2,1H3,(H,39,43)(H,44,45);1-4,13,16,19,21,23-25H,5-12,14-15,17-18,20H2,(H,38,42)(H,43,44);1-4,11,14,17,19,21-23H,5-10,12-13,15-16,18H2,(H,38,42)(H,43,44)/t21?,23-,24-,25?,31-;22?,24-,25-,26-,27?;21?,23-,24-,25?;19?,21-,22-,23?/m0000/s1.
What are the key properties of 4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 2759.95 g/mol, XLogP of 25.35, 40 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158051802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).