(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C50H59F3N10O6S — CID 156600270

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156600270) has the molecular formula C50H59F3N10O6S and a molecular weight of 985.15 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 156600270
• Molecular Formula: C50H59F3N10O6S
• Molecular Weight: 985.15 g/mol
• Exact Mass: 984.43
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2OC)ncc1C(F)(F)F
• InChI: InChI=1S/C50H59F3N10O6S/c1-29(31-12-14-32(15-13-31)44-30(2)56-28-70-44)57-47(67)40-23-34(64)26-63(40)48(68)45(49(3,4)5)60-43(65)27-61-18-20-62(21-19-61)33-16-17-38(41(22-33)69-7)59-42-24-39(36(25-55-42)50(51,52)53)58-37-11-9-8-10-35(37)46(66)54-6/h8-17,22,24-25,28-29,34,40,45,64H,18-21,23,26-27H2,1-7H3,(H,54,66)(H,57,67)(H,60,65)(H2,55,58,59)/t29-,34+,40-,45+/m0/s1
• InChIKey: ZGSWGXNEXAXEGV-XFCHVEHOSA-N
• XLogP: 6.88
• TPSA: 193.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	985.15
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156600270) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCN(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2OC)ncc1C(F)(F)F.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ZGSWGXNEXAXEGV-XFCHVEHOSA-N. The full InChI is InChI=1S/C50H59F3N10O6S/c1-29(31-12-14-32(15-13-31)44-30(2)56-28-70-44)57-47(67)40-23-34(64)26-63(40)48(68)45(49(3,4)5)60-43(65)27-61-18-20-62(21-19-61)33-16-17-38(41(22-33)69-7)59-42-24-39(36(25-55-42)50(51,52)53)58-37-11-9-8-10-35(37)46(66)54-6/h8-17,22,24-25,28-29,34,40,45,64H,18-21,23,26-27H2,1-7H3,(H,54,66)(H,57,67)(H,60,65)(H2,55,58,59)/t29-,34+,40-,45+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 985.15 g/mol, XLogP of 6.88, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[4-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156600270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).