(2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C46H50N8O7S3 — CID 166682140

About (2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166682140) has the molecular formula C46H50N8O7S3 and a molecular weight of 923.16 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166682140
• Molecular Formula: C46H50N8O7S3
• Molecular Weight: 923.16 g/mol
• Exact Mass: 922.30
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCc2cccc(-c3cccc(-c4csc(NC(=O)CN(C=O)c5ccn(S(C)(=O)=O)c5)n4)c3)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C46H50N8O7S3/c1-29-41(63-27-49-29)32-14-12-30(13-15-32)21-48-43(58)39-20-37(56)24-54(39)44(59)42(46(2,3)4)47-22-31-8-6-9-33(18-31)34-10-7-11-35(19-34)38-26-62-45(50-38)51-40(57)25-52(28-55)36-16-17-53(23-36)64(5,60)61/h6-19,23,26-28,37,39,42,47,56H,20-22,24-25H2,1-5H3,(H,48,58)(H,50,51,57)/t37-,39+,42-/m1/s1
• InChIKey: BEORFIYBTSIRMG-IVGYTVCNSA-N
• XLogP: 5.90
• TPSA: 195.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.16
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166682140) is (2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-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-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCc2cccc(-c3cccc(-c4csc(NC(=O)CN(C=O)c5ccn(S(C)(=O)=O)c5)n4)c3)c2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is BEORFIYBTSIRMG-IVGYTVCNSA-N. The full InChI is InChI=1S/C46H50N8O7S3/c1-29-41(63-27-49-29)32-14-12-30(13-15-32)21-48-43(58)39-20-37(56)24-54(39)44(59)42(46(2,3)4)47-22-31-8-6-9-33(18-31)34-10-7-11-35(19-34)38-26-62-45(50-38)51-40(57)25-52(28-55)36-16-17-53(23-36)64(5,60)61/h6-19,23,26-28,37,39,42,47,56H,20-22,24-25H2,1-5H3,(H,48,58)(H,50,51,57)/t37-,39+,42-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 923.16 g/mol, XLogP of 5.90, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[3-[3-[2-[[2-[formyl-(1-methylsulfonylpyrrol-3-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]phenyl]phenyl]methylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166682140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).