(2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid
C137H156ClN27O16S4 — CID 158675694
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid
SMILESCC1CC(Oc2cc(-c3cnn(C(C(=O)O)C(C)C)c3)ccn2)C1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cc(-c3ccnc(OC4CC(C)C4)c3)cn2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cc(-c3ccnc(OC4CC(N)C4)c3)cn2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C(C)C)n2cc(-c3ccnc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)c3)cn2)cc1
InChIInChI=1S/C52H54ClN11O5S2.C34H40N6O4S.C33H39N7O4S.C18H23N3O3/c1-27(2)47(51(68)62-25-39(65)20-42(62)50(67)55-22-32-7-9-34(10-8-32)48-29(4)56-26-70-48)63-24-36(23-57-63)35-15-16-54-44(17-35)69-40-18-38(19-40)58-43(66)21-41-49-61-60-31(6)64(49)52-45(28(3)30(5)71-52)46(59-41)33-11-13-37(53)14-12-33;1-20(2)31(40-17-26(16-38-40)25-9-10-35-30(13-25)44-28-11-21(3)12-28)34(43)39-18-27(41)14-29(39)33(42)36-15-23-5-7-24(8-6-23)32-22(4)37-19-45-32;1-19(2)30(40-16-24(15-38-40)23-8-9-35-29(10-23)44-27-11-25(34)12-27)33(43)39-17-26(41)13-28(39)32(42)36-14-21-4-6-22(7-5-21)31-20(3)37-18-45-31;1-11(2)17(18(22)23)21-10-14(9-20-21)13-4-5-19-16(8-13)24-15-6-12(3)7-15/h7-17,23-24,26-27,38-42,47,65H,18-22,25H2,1-6H3,(H,55,67)(H,58,66);5-10,13,16-17,19-21,27-29,31,41H,11-12,14-15,18H2,1-4H3,(H,36,42);4-10,15-16,18-19,25-28,30,41H,11-14,17,34H2,1-3H3,(H,36,42);4-5,8-12,15,17H,6-7H2,1-3H3,(H,22,23)/t38?,39-,40?,41+,42+,47-;21?,27-,28?,29+,31?;25?,26-,27?,28+,30?;/m111./s1
InChIKeyIEMKJZXRJQMASB-LPSAJVLCSA-N
MW2600.65 g/mol
LogP20.24
Rot. Bonds40
About (2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid
(2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid (PubChem CID 158675694) has the molecular formula C137H156ClN27O16S4 and a molecular weight of 2600.65 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid.
Molecular Properties
| Compound Name | (2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid |
|---|---|
| PubChem CID | 158675694 |
| Molecular Formula | C137H156ClN27O16S4 |
| Molecular Weight | 2600.65 g/mol |
| Exact Mass | 2598.08 |
| IUPAC Name | (2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid |
| SMILES | CC1CC(Oc2cc(-c3cnn(C(C(=O)O)C(C)C)c3)ccn2)C1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cc(-c3ccnc(OC4CC(C)C4)c3)cn2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cc(-c3ccnc(OC4CC(N)C4)c3)cn2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C(C)C)n2cc(-c3ccnc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)c3)cn2)cc1 |
| InChI | InChI=1S/C52H54ClN11O5S2.C34H40N6O4S.C33H39N7O4S.C18H23N3O3/c1-27(2)47(51(68)62-25-39(65)20-42(62)50(67)55-22-32-7-9-34(10-8-32)48-29(4)56-26-70-48)63-24-36(23-57-63)35-15-16-54-44(17-35)69-40-18-38(19-40)58-43(66)21-41-49-61-60-31(6)64(49)52-45(28(3)30(5)71-52)46(59-41)33-11-13-37(53)14-12-33;1-20(2)31(40-17-26(16-38-40)25-9-10-35-30(13-25)44-28-11-21(3)12-28)34(43)39-18-27(41)14-29(39)33(42)36-15-23-5-7-24(8-6-23)32-22(4)37-19-45-32;1-19(2)30(40-16-24(15-38-40)23-8-9-35-29(10-23)44-27-11-25(34)12-27)33(43)39-17-26(41)13-28(39)32(42)36-14-21-4-6-22(7-5-21)31-20(3)37-18-45-31;1-11(2)17(18(22)23)21-10-14(9-20-21)13-4-5-19-16(8-13)24-15-6-12(3)7-15/h7-17,23-24,26-27,38-42,47,65H,18-22,25H2,1-6H3,(H,55,67)(H,58,66);5-10,13,16-17,19-21,27-29,31,41H,11-12,14-15,18H2,1-4H3,(H,36,42);4-10,15-16,18-19,25-28,30,41H,11-14,17,34H2,1-3H3,(H,36,42);4-5,8-12,15,17H,6-7H2,1-3H3,(H,22,23)/t38?,39-,40?,41+,42+,47-;21?,27-,28?,29+,31?;25?,26-,27?,28+,30?;/m111./s1 |
| InChIKey | IEMKJZXRJQMASB-LPSAJVLCSA-N |
| XLogP | 20.24 |
| TPSA | 542.84 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 185 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2600.65 |
| LogP ≤ 5 | 20.24 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 39 |
Frequently Asked Questions
What is the IUPAC name of (2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid?
The IUPAC name of (2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid (CID 158675694) is (2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid.
What is the SMILES notation for (2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid?
The canonical SMILES for (2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid is CC1CC(Oc2cc(-c3cnn(C(C(=O)O)C(C)C)c3)ccn2)C1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cc(-c3ccnc(OC4CC(C)C4)c3)cn2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cc(-c3ccnc(OC4CC(N)C4)c3)cn2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C(C)C)n2cc(-c3ccnc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)c3)cn2)cc1.
What is the InChIKey of (2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid?
The InChIKey is IEMKJZXRJQMASB-LPSAJVLCSA-N. The full InChI is InChI=1S/C52H54ClN11O5S2.C34H40N6O4S.C33H39N7O4S.C18H23N3O3/c1-27(2)47(51(68)62-25-39(65)20-42(62)50(67)55-22-32-7-9-34(10-8-32)48-29(4)56-26-70-48)63-24-36(23-57-63)35-15-16-54-44(17-35)69-40-18-38(19-40)58-43(66)21-41-49-61-60-31(6)64(49)52-45(28(3)30(5)71-52)46(59-41)33-11-13-37(53)14-12-33;1-20(2)31(40-17-26(16-38-40)25-9-10-35-30(13-25)44-28-11-21(3)12-28)34(43)39-18-27(41)14-29(39)33(42)36-15-23-5-7-24(8-6-23)32-22(4)37-19-45-32;1-19(2)30(40-16-24(15-38-40)23-8-9-35-29(10-23)44-27-11-25(34)12-27)33(43)39-17-26(41)13-28(39)32(42)36-14-21-4-6-22(7-5-21)31-20(3)37-18-45-31;1-11(2)17(18(22)23)21-10-14(9-20-21)13-4-5-19-16(8-13)24-15-6-12(3)7-15/h7-17,23-24,26-27,38-42,47,65H,18-22,25H2,1-6H3,(H,55,67)(H,58,66);5-10,13,16-17,19-21,27-29,31,41H,11-12,14-15,18H2,1-4H3,(H,36,42);4-10,15-16,18-19,25-28,30,41H,11-14,17,34H2,1-3H3,(H,36,42);4-5,8-12,15,17H,6-7H2,1-3H3,(H,22,23)/t38?,39-,40?,41+,42+,47-;21?,27-,28?,29+,31?;25?,26-,27?,28+,30?;/m111./s1.
What are the key properties of (2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid?
(2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid has a molecular weight of 2600.65 g/mol, XLogP of 20.24, 40 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[4-[2-(3-aminocyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-[4-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-4-pyridinyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-methyl-2-[4-[2-(3-methylcyclobutyl)oxy-4-pyridinyl]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 158675694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158675694 — identifiers, structure, computed properties (public domain)
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