N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide

C50H74N10O10S3 — CID 156819613

About N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide

N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide (PubChem CID 156819613) has the molecular formula C50H74N10O10S3 and a molecular weight of 1071.40 g/mol. Its IUPAC name is N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide.

Molecular Properties

• Compound Name: N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide
• PubChem CID: 156819613
• Molecular Formula: C50H74N10O10S3
• Molecular Weight: 1071.40 g/mol
• Exact Mass: 1070.48
• IUPAC Name: N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide
• SMILES: CC1NCSC1c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)NCCOC2CC(c3cccc(C4CSC(NC(=O)CNC(=O)C5CCN(S(C)(=O)=O)C5)N4)c3)CCN2)C(C)(C)C)cc1
• InChI: InChI=1S/C50H74N10O10S3/c1-30-44(72-29-55-30)32-11-9-31(10-12-32)24-53-47(66)39-23-37(61)27-60(39)48(67)45(50(2,3)4)57-41(63)14-13-40(62)51-18-20-70-43-22-34(15-17-52-43)33-7-6-8-35(21-33)38-28-71-49(56-38)58-42(64)25-54-46(65)36-16-19-59(26-36)73(5,68)69/h6-12,21,30,34,36-39,43-45,49,52,55-56,61H,13-20,22-29H2,1-5H3,(H,51,62)(H,53,66)(H,54,65)(H,57,63)(H,58,64)/t30?,34?,36?,37-,38?,39+,43?,44?,45-,49?/m1/s1
• InChIKey: TVWYFVYJPGBGMP-HILYZYSASA-N
• XLogP: 1.10
• TPSA: 268.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.40
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide?

The IUPAC name of N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide (CID 156819613) is N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide.

What is the SMILES notation for N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide?

The canonical SMILES for N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide is CC1NCSC1c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCC(=O)NCCOC2CC(c3cccc(C4CSC(NC(=O)CNC(=O)C5CCN(S(C)(=O)=O)C5)N4)c3)CCN2)C(C)(C)C)cc1.

What is the InChIKey of N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide?

The InChIKey is TVWYFVYJPGBGMP-HILYZYSASA-N. The full InChI is InChI=1S/C50H74N10O10S3/c1-30-44(72-29-55-30)32-11-9-31(10-12-32)24-53-47(66)39-23-37(61)27-60(39)48(67)45(50(2,3)4)57-41(63)14-13-40(62)51-18-20-70-43-22-34(15-17-52-43)33-7-6-8-35(21-33)38-28-71-49(56-38)58-42(64)25-54-46(65)36-16-19-59(26-36)73(5,68)69/h6-12,21,30,34,36-39,43-45,49,52,55-56,61H,13-20,22-29H2,1-5H3,(H,51,62)(H,53,66)(H,54,65)(H,57,63)(H,58,64)/t30?,34?,36?,37-,38?,39+,43?,44?,45-,49?/m1/s1.

What are the key properties of N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide?

N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide has a molecular weight of 1071.40 g/mol, XLogP of 1.10, 20 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]phenyl]piperidin-2-yl]oxyethyl]butanediamide is sourced from PubChem (CID 156819613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).