(2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C142H166Br2N20O20S4 — CID 159259757

IUPAC(2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(Br)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC(C)C)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3cc(Br)ccc3C2=O)cc1.[C-]#[N+]c1ccc2c(c1)C(=O)N([C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c3scnc3C)cc1)C(C)C)C2
InChIInChI=1S/C30H31N5O4S.C30H36N4O4S.C29H31BrN4O4S.C27H38N4O4S.C26H30BrN3O4/c1-17(2)26(35-14-21-9-10-22(31-4)11-24(21)29(35)38)30(39)34-15-23(36)12-25(34)28(37)32-13-19-5-7-20(8-6-19)27-18(3)33-16-40-27;1-19-26(39-18-32-19)22-12-10-21(11-13-22)16-31-28(37)24-15-23(35)17-34(24)29(38)27(30(2,3)4)33-25(36)14-20-8-6-5-7-9-20;1-16(2)25(34-13-20-10-21(30)8-9-23(20)28(34)37)29(38)33-14-22(35)11-24(33)27(36)31-12-18-4-6-19(7-5-18)26-17(3)32-15-39-26;1-16(2)11-22(33)30-24(27(4,5)6)26(35)31-14-20(32)12-21(31)25(34)28-13-18-7-9-19(10-8-18)23-17(3)29-15-36-23;1-15(2)23(30-13-18-6-4-5-7-21(18)25(30)33)26(34)29-14-20(31)12-22(29)24(32)28-16(3)17-8-10-19(27)11-9-17/h5-11,16-17,23,25-26,36H,12-15H2,1-3H3,(H,32,37);5-13,18,23-24,27,35H,14-17H2,1-4H3,(H,31,37)(H,33,36);4-10,15-16,22,24-25,35H,11-14H2,1-3H3,(H,31,36);7-10,15-16,20-21,24,32H,11-14H2,1-6H3,(H,28,34)(H,30,33);4-11,15-16,20,22-23,31H,12-14H2,1-3H3,(H,28,32)/t23-,25+,26+;23-,24+,27-;22-,24+,25+;20-,21+,24-;16-,20+,22-,23-/m11110/s1
InChIKeyKWIVZJDYBAHFQR-VLDDCYGOSA-N
MW2761.09 g/mol
LogP18.08
Rot. Bonds36

About (2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159259757) has the molecular formula C142H166Br2N20O20S4 and a molecular weight of 2761.09 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID159259757
Molecular FormulaC142H166Br2N20O20S4
Molecular Weight2761.09 g/mol
Exact Mass2756.98
IUPAC Name(2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(Br)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC(C)C)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3cc(Br)ccc3C2=O)cc1.[C-]#[N+]c1ccc2c(c1)C(=O)N([C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c3scnc3C)cc1)C(C)C)C2
InChIInChI=1S/C30H31N5O4S.C30H36N4O4S.C29H31BrN4O4S.C27H38N4O4S.C26H30BrN3O4/c1-17(2)26(35-14-21-9-10-22(31-4)11-24(21)29(35)38)30(39)34-15-23(36)12-25(34)28(37)32-13-19-5-7-20(8-6-19)27-18(3)33-16-40-27;1-19-26(39-18-32-19)22-12-10-21(11-13-22)16-31-28(37)24-15-23(35)17-34(24)29(38)27(30(2,3)4)33-25(36)14-20-8-6-5-7-9-20;1-16(2)25(34-13-20-10-21(30)8-9-23(20)28(34)37)29(38)33-14-22(35)11-24(33)27(36)31-12-18-4-6-19(7-5-18)26-17(3)32-15-39-26;1-16(2)11-22(33)30-24(27(4,5)6)26(35)31-14-20(32)12-21(31)25(34)28-13-18-7-9-19(10-8-18)23-17(3)29-15-36-23;1-15(2)23(30-13-18-6-4-5-7-21(18)25(30)33)26(34)29-14-20(31)12-22(29)24(32)28-16(3)17-8-10-19(27)11-9-17/h5-11,16-17,23,25-26,36H,12-15H2,1-3H3,(H,32,37);5-13,18,23-24,27,35H,14-17H2,1-4H3,(H,31,37)(H,33,36);4-10,15-16,22,24-25,35H,11-14H2,1-3H3,(H,31,36);7-10,15-16,20-21,24,32H,11-14H2,1-6H3,(H,28,34)(H,30,33);4-11,15-16,20,22-23,31H,12-14H2,1-3H3,(H,28,32)/t23-,25+,26+;23-,24+,27-;22-,24+,25+;20-,21+,24-;16-,20+,22-,23-/m11110/s1
InChIKeyKWIVZJDYBAHFQR-VLDDCYGOSA-N
XLogP18.08
TPSA523.25 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms188
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002761.09
LogP ≤ 518.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 159259757) is (2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(Br)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC(C)C)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3cc(Br)ccc3C2=O)cc1.[C-]#[N+]c1ccc2c(c1)C(=O)N([C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c3scnc3C)cc1)C(C)C)C2.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KWIVZJDYBAHFQR-VLDDCYGOSA-N. The full InChI is InChI=1S/C30H31N5O4S.C30H36N4O4S.C29H31BrN4O4S.C27H38N4O4S.C26H30BrN3O4/c1-17(2)26(35-14-21-9-10-22(31-4)11-24(21)29(35)38)30(39)34-15-23(36)12-25(34)28(37)32-13-19-5-7-20(8-6-19)27-18(3)33-16-40-27;1-19-26(39-18-32-19)22-12-10-21(11-13-22)16-31-28(37)24-15-23(35)17-34(24)29(38)27(30(2,3)4)33-25(36)14-20-8-6-5-7-9-20;1-16(2)25(34-13-20-10-21(30)8-9-23(20)28(34)37)29(38)33-14-22(35)11-24(33)27(36)31-12-18-4-6-19(7-5-18)26-17(3)32-15-39-26;1-16(2)11-22(33)30-24(27(4,5)6)26(35)31-14-20(32)12-21(31)25(34)28-13-18-7-9-19(10-8-18)23-17(3)29-15-36-23;1-15(2)23(30-13-18-6-4-5-7-21(18)25(30)33)26(34)29-14-20(31)12-22(29)24(32)28-16(3)17-8-10-19(27)11-9-17/h5-11,16-17,23,25-26,36H,12-15H2,1-3H3,(H,32,37);5-13,18,23-24,27,35H,14-17H2,1-4H3,(H,31,37)(H,33,36);4-10,15-16,22,24-25,35H,11-14H2,1-3H3,(H,31,36);7-10,15-16,20-21,24,32H,11-14H2,1-6H3,(H,28,34)(H,30,33);4-11,15-16,20,22-23,31H,12-14H2,1-3H3,(H,28,32)/t23-,25+,26+;23-,24+,27-;22-,24+,25+;20-,21+,24-;16-,20+,22-,23-/m11110/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 2761.09 g/mol, XLogP of 18.08, 36 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-2-(5-isocyano-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159259757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).