N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

C51H65N9O12S3 — CID 170360074

About N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 170360074) has the molecular formula C51H65N9O12S3 and a molecular weight of 1092.33 g/mol. Its IUPAC name is N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 170360074
• Molecular Formula: C51H65N9O12S3
• Molecular Weight: 1092.33 g/mol
• Exact Mass: 1091.39
• IUPAC Name: N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCCOCC[C@H](NC(=O)c2ccn(S(C)(=O)=O)c2)C(=O)Nc2nc(-c3ccccc3)cs2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H65N9O12S3/c1-33-44(74-32-54-33)36-15-13-34(14-16-36)27-53-48(66)41-26-38(61)29-60(41)49(67)45(51(2,3)4)57-43(63)30-72-25-24-71-23-19-52-42(62)12-9-21-70-22-18-39(55-46(64)37-17-20-59(28-37)75(5,68)69)47(65)58-50-56-40(31-73-50)35-10-7-6-8-11-35/h6-8,10-11,13-17,20,28,31-32,38-39,41,45,61H,9,12,18-19,21-27,29-30H2,1-5H3,(H,52,62)(H,53,66)(H,55,64)(H,57,63)(H,56,58,65)/t38-,39+,41+,45-/m1/s1
• InChIKey: VZSZFLCORLTNPW-FJKSJFAXSA-N
• XLogP: 3.73
• TPSA: 278.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.33
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	6
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 N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The IUPAC name of N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (CID 170360074) is N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.

What is the SMILES notation for N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The canonical SMILES for N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)CCCOCC[C@H](NC(=O)c2ccn(S(C)(=O)=O)c2)C(=O)Nc2nc(-c3ccccc3)cs2)C(C)(C)C)cc1.

What is the InChIKey of N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The InChIKey is VZSZFLCORLTNPW-FJKSJFAXSA-N. The full InChI is InChI=1S/C51H65N9O12S3/c1-33-44(74-32-54-33)36-15-13-34(14-16-36)27-53-48(66)41-26-38(61)29-60(41)49(67)45(51(2,3)4)57-43(63)30-72-25-24-71-23-19-52-42(62)12-9-21-70-22-18-39(55-46(64)37-17-20-59(28-37)75(5,68)69)47(65)58-50-56-40(31-73-50)35-10-7-6-8-11-35/h6-8,10-11,13-17,20,28,31-32,38-39,41,45,61H,9,12,18-19,21-27,29-30H2,1-5H3,(H,52,62)(H,53,66)(H,55,64)(H,57,63)(H,56,58,65)/t38-,39+,41+,45-/m1/s1.

What are the key properties of N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 1092.33 g/mol, XLogP of 3.73, 27 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[4-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 170360074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).