(2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C54H83N9O13S3 — CID 156819893

About (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 156819893) has the molecular formula C54H83N9O13S3 and a molecular weight of 1162.51 g/mol. Its IUPAC name is (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 156819893
• Molecular Formula: C54H83N9O13S3
• Molecular Weight: 1162.51 g/mol
• Exact Mass: 1161.53
• IUPAC Name: (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC1NCSC1c1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCOCC[C@H](CNC(=O)C2CCN(S(C)(=O)=O)C2)C(=O)NC2NC(c3ccccc3)CS2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H83N9O13S3/c1-36-47(78-35-58-36)39-15-13-37(14-16-39)29-56-51(69)44-28-42(64)32-63(44)52(70)48(54(2,3)4)60-46(66)33-76-27-26-75-25-24-74-23-19-55-45(65)12-9-21-73-22-18-40(30-57-49(67)41-17-20-62(31-41)79(5,71)72)50(68)61-53-59-43(34-77-53)38-10-7-6-8-11-38/h6-8,10-11,13-16,36,40-44,47-48,53,58-59,64H,9,12,17-35H2,1-5H3,(H,55,65)(H,56,69)(H,57,67)(H,60,66)(H,61,68)/t36?,40-,41?,42-,43?,44-,47?,48-,53?/m1/s1
• InChIKey: UTPPZWHGSXUWDI-HDPOVKOISA-N
• XLogP: 1.36
• TPSA: 284.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.51
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 156819893) is (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC1NCSC1c1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCOCC[C@H](CNC(=O)C2CCN(S(C)(=O)=O)C2)C(=O)NC2NC(c3ccccc3)CS2)C(C)(C)C)cc1.

What is the InChIKey of (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UTPPZWHGSXUWDI-HDPOVKOISA-N. The full InChI is InChI=1S/C54H83N9O13S3/c1-36-47(78-35-58-36)39-15-13-37(14-16-39)29-56-51(69)44-28-42(64)32-63(44)52(70)48(54(2,3)4)60-46(66)33-76-27-26-75-25-24-74-23-19-55-45(65)12-9-21-73-22-18-40(30-57-49(67)41-17-20-62(31-41)79(5,71)72)50(68)61-53-59-43(34-77-53)38-10-7-6-8-11-38/h6-8,10-11,13-16,36,40-44,47-48,53,58-59,64H,9,12,17-35H2,1-5H3,(H,55,65)(H,56,69)(H,57,67)(H,60,66)(H,61,68)/t36?,40-,41?,42-,43?,44-,47?,48-,53?/m1/s1.

What are the key properties of (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1162.51 g/mol, XLogP of 1.36, 31 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[4-[(3R)-3-[[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]methyl]-4-oxo-4-[(4-phenyl-1,3-thiazolidin-2-yl)amino]butoxy]butanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156819893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).