(2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide
C141H176N20O21S8 — CID 159655822
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide
SMILESCOCC#Cc1ccc2c(c1)CN([C@H](C(=O)N1CC(=O)C[C@H]1C(=O)NCc1ccc(-c3scnc3C)cc1)C(C)C)C2=O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(C)C)C2CCCCC2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(C)C)c2cccs2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](CSSC[C@H](NC(=O)CCC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)NC(=O)CCC(C)C)cc1
InChIInChI=1S/C50H66N8O8S4.C33H34N4O5S.C30H42N4O4S.C28H34N4O4S2/c1-29(2)7-17-43(61)55-39(49(65)57-23-37(59)19-41(57)47(63)51-21-33-9-13-35(14-10-33)45-31(5)53-27-67-45)25-69-70-26-40(56-44(62)18-8-30(3)4)50(66)58-24-38(60)20-42(58)48(64)52-22-34-11-15-36(16-12-34)46-32(6)54-28-68-46;1-20(2)29(37-17-25-14-22(6-5-13-42-4)9-12-27(25)32(37)40)33(41)36-18-26(38)15-28(36)31(39)34-16-23-7-10-24(11-8-23)30-21(3)35-19-43-30;1-19(2)9-14-26(36)33-27(22-7-5-4-6-8-22)30(38)34-17-24(35)15-25(34)29(37)31-16-21-10-12-23(13-11-21)28-20(3)32-18-39-28;1-17(2)6-11-24(34)31-25(23-5-4-12-37-23)28(36)32-15-21(33)13-22(32)27(35)29-14-19-7-9-20(10-8-19)26-18(3)30-16-38-26/h9-16,27-30,37-42,59-60H,7-8,17-26H2,1-6H3,(H,51,63)(H,52,64)(H,55,61)(H,56,62);7-12,14,19-20,28-29H,13,15-18H2,1-4H3,(H,34,39);10-13,18-19,22,24-25,27,35H,4-9,14-17H2,1-3H3,(H,31,37)(H,33,36);4-5,7-10,12,16-17,21-22,25,33H,6,11,13-15H2,1-3H3,(H,29,35)(H,31,34)/t37-,38+,39+,40-,41+,42-;28-,29-;24-,25+,27+;21-,22+,25+/m.011/s1
InChIKeyMSDUJNLMHXKHFT-PQSZKFPMSA-N
MW2743.61 g/mol
LogP17.46
Rot. Bonds51
About (2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide
(2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide (PubChem CID 159655822) has the molecular formula C141H176N20O21S8 and a molecular weight of 2743.61 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 159655822 |
| Molecular Formula | C141H176N20O21S8 |
| Molecular Weight | 2743.61 g/mol |
| Exact Mass | 2741.11 |
| IUPAC Name | (2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide |
| SMILES | COCC#Cc1ccc2c(c1)CN([C@H](C(=O)N1CC(=O)C[C@H]1C(=O)NCc1ccc(-c3scnc3C)cc1)C(C)C)C2=O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(C)C)C2CCCCC2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(C)C)c2cccs2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](CSSC[C@H](NC(=O)CCC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)NC(=O)CCC(C)C)cc1 |
| InChI | InChI=1S/C50H66N8O8S4.C33H34N4O5S.C30H42N4O4S.C28H34N4O4S2/c1-29(2)7-17-43(61)55-39(49(65)57-23-37(59)19-41(57)47(63)51-21-33-9-13-35(14-10-33)45-31(5)53-27-67-45)25-69-70-26-40(56-44(62)18-8-30(3)4)50(66)58-24-38(60)20-42(58)48(64)52-22-34-11-15-36(16-12-34)46-32(6)54-28-68-46;1-20(2)29(37-17-25-14-22(6-5-13-42-4)9-12-27(25)32(37)40)33(41)36-18-26(38)15-28(36)31(39)34-16-23-7-10-24(11-8-23)30-21(3)35-19-43-30;1-19(2)9-14-26(36)33-27(22-7-5-4-6-8-22)30(38)34-17-24(35)15-25(34)29(37)31-16-21-10-12-23(13-11-21)28-20(3)32-18-39-28;1-17(2)6-11-24(34)31-25(23-5-4-12-37-23)28(36)32-15-21(33)13-22(32)27(35)29-14-19-7-9-20(10-8-19)26-18(3)30-16-38-26/h9-16,27-30,37-42,59-60H,7-8,17-26H2,1-6H3,(H,51,63)(H,52,64)(H,55,61)(H,56,62);7-12,14,19-20,28-29H,13,15-18H2,1-4H3,(H,34,39);10-13,18-19,22,24-25,27,35H,4-9,14-17H2,1-3H3,(H,31,37)(H,33,36);4-5,7-10,12,16-17,21-22,25,33H,6,11,13-15H2,1-3H3,(H,29,35)(H,31,34)/t37-,38+,39+,40-,41+,42-;28-,29-;24-,25+,27+;21-,22+,25+/m.011/s1 |
| InChIKey | MSDUJNLMHXKHFT-PQSZKFPMSA-N |
| XLogP | 17.46 |
| TPSA | 555.43 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 190 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2743.61 |
| LogP ≤ 5 | 17.46 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide (CID 159655822) is (2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide is COCC#Cc1ccc2c(c1)CN([C@H](C(=O)N1CC(=O)C[C@H]1C(=O)NCc1ccc(-c3scnc3C)cc1)C(C)C)C2=O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(C)C)C2CCCCC2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(C)C)c2cccs2)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](CSSC[C@H](NC(=O)CCC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)NC(=O)CCC(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?
The InChIKey is MSDUJNLMHXKHFT-PQSZKFPMSA-N. The full InChI is InChI=1S/C50H66N8O8S4.C33H34N4O5S.C30H42N4O4S.C28H34N4O4S2/c1-29(2)7-17-43(61)55-39(49(65)57-23-37(59)19-41(57)47(63)51-21-33-9-13-35(14-10-33)45-31(5)53-27-67-45)25-69-70-26-40(56-44(62)18-8-30(3)4)50(66)58-24-38(60)20-42(58)48(64)52-22-34-11-15-36(16-12-34)46-32(6)54-28-68-46;1-20(2)29(37-17-25-14-22(6-5-13-42-4)9-12-27(25)32(37)40)33(41)36-18-26(38)15-28(36)31(39)34-16-23-7-10-24(11-8-23)30-21(3)35-19-43-30;1-19(2)9-14-26(36)33-27(22-7-5-4-6-8-22)30(38)34-17-24(35)15-25(34)29(37)31-16-21-10-12-23(13-11-21)28-20(3)32-18-39-28;1-17(2)6-11-24(34)31-25(23-5-4-12-37-23)28(36)32-15-21(33)13-22(32)27(35)29-14-19-7-9-20(10-8-19)26-18(3)30-16-38-26/h9-16,27-30,37-42,59-60H,7-8,17-26H2,1-6H3,(H,51,63)(H,52,64)(H,55,61)(H,56,62);7-12,14,19-20,28-29H,13,15-18H2,1-4H3,(H,34,39);10-13,18-19,22,24-25,27,35H,4-9,14-17H2,1-3H3,(H,31,37)(H,33,36);4-5,7-10,12,16-17,21-22,25,33H,6,11,13-15H2,1-3H3,(H,29,35)(H,31,34)/t37-,38+,39+,40-,41+,42-;28-,29-;24-,25+,27+;21-,22+,25+/m.011/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide has a molecular weight of 2743.61 g/mol, XLogP of 17.46, 51 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methylpentanoylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-3-[[(2S)-3-[(2R,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-(4-methylpentanoylamino)-3-oxopropyl]disulfanyl]-2-(4-methylpentanoylamino)propanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2R)-2-(4-methylpentanoylamino)-2-thiophen-2-ylacetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[6-(3-methoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 159655822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159655822 — identifiers, structure, computed properties (public domain)
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