(2S,4R)-1-[(2S)-2-(6-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C87H100ClN11O11S3 — CID 167677132

About (2S,4R)-1-[(2S)-2-(6-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(6-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167677132) has the molecular formula C87H100ClN11O11S3 and a molecular weight of 1607.48 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(6-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(6-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167677132
• Molecular Formula: C87H100ClN11O11S3
• Molecular Weight: 1607.48 g/mol
• Exact Mass: 1605.65
• IUPAC Name: (2S,4R)-1-[(2S)-2-(6-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCC1(C(=O)NCc2ccc(-c3scnc3C)cc2)C[C@@H](O)CN1C(=O)c1cccc(C)c1.Cc1cccc(CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3cc(Cl)ccc3C2=O)cc1
• InChI: InChI=1S/C32H40N4O4S.C29H31ClN4O4S.C26H29N3O3S/c1-20-7-6-8-22(15-20)11-14-27(38)35-29(32(3,4)5)31(40)36-18-25(37)16-26(36)30(39)33-17-23-9-12-24(13-10-23)28-21(2)34-19-41-28;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;1-4-26(13-22(30)15-29(26)24(31)21-7-5-6-17(2)12-21)25(32)27-14-19-8-10-20(11-9-19)23-18(3)28-16-33-23/h6-10,12-13,15,19,25-26,29,37H,11,14,16-18H2,1-5H3,(H,33,39)(H,35,38);4-10,15-16,22,24-25,35H,11-14H2,1-3H3,(H,31,36);5-12,16,22,30H,4,13-15H2,1-3H3,(H,27,32)/t25-,26+,29-;22-,24+,25+;22-,26?/m111/s1
• InChIKey: UZBIJWOHBXCPDH-ZLZGUBGTSA-N
• XLogP: 12.30
• TPSA: 297.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1607.48
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(6-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(6-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167677132) is (2S,4R)-1-[(2S)-2-(6-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-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-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(6-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCC1(C(=O)NCc2ccc(-c3scnc3C)cc2)C[C@@H](O)CN1C(=O)c1cccc(C)c1.Cc1cccc(CCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3cc(Cl)ccc3C2=O)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(6-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UZBIJWOHBXCPDH-ZLZGUBGTSA-N. The full InChI is InChI=1S/C32H40N4O4S.C29H31ClN4O4S.C26H29N3O3S/c1-20-7-6-8-22(15-20)11-14-27(38)35-29(32(3,4)5)31(40)36-18-25(37)16-26(36)30(39)33-17-23-9-12-24(13-10-23)28-21(2)34-19-41-28;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;1-4-26(13-22(30)15-29(26)24(31)21-7-5-6-17(2)12-21)25(32)27-14-19-8-10-20(11-9-19)23-18(3)28-16-33-23/h6-10,12-13,15,19,25-26,29,37H,11,14,16-18H2,1-5H3,(H,33,39)(H,35,38);4-10,15-16,22,24-25,35H,11-14H2,1-3H3,(H,31,36);5-12,16,22,30H,4,13-15H2,1-3H3,(H,27,32)/t25-,26+,29-;22-,24+,25+;22-,26?/m111/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(6-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-(6-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1607.48 g/mol, XLogP of 12.30, 22 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(6-chloro-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)-1-[(2S)-3,3-dimethyl-2-[3-(3-methylphenyl)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167677132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).