N-[(2S)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

C54H63N9O12S3 — CID 170360014

About N-[(2S)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

N-[(2S)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 170360014) has the molecular formula C54H63N9O12S3 and a molecular weight of 1126.35 g/mol. Its IUPAC name is N-[(2S)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 170360014
• Molecular Formula: C54H63N9O12S3
• Molecular Weight: 1126.35 g/mol
• Exact Mass: 1125.38
• IUPAC Name: N-[(2S)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-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)c2ccc(COC[C@H](NC(=O)c3ccn(S(C)(=O)=O)c3)C(=O)Nc3nc(-c4ccccc4)cs3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H63N9O12S3/c1-34-46(77-33-57-34)38-15-11-35(12-16-38)26-56-51(69)44-25-41(64)28-63(44)52(70)47(54(2,3)4)60-45(65)31-74-24-23-73-22-20-55-48(66)39-17-13-36(14-18-39)29-75-30-42(58-49(67)40-19-21-62(27-40)78(5,71)72)50(68)61-53-59-43(32-76-53)37-9-7-6-8-10-37/h6-19,21,27,32-33,41-42,44,47,64H,20,22-26,28-31H2,1-5H3,(H,55,66)(H,56,69)(H,58,67)(H,60,65)(H,59,61,68)/t41-,42+,44+,47-/m1/s1
• InChIKey: FCFQLTUHOPIDBE-SRKXBDMISA-N
• XLogP: 4.38
• TPSA: 278.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.35
LogP ≤ 5	4.38
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)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The IUPAC name of N-[(2S)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (CID 170360014) is N-[(2S)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.

What is the SMILES notation for N-[(2S)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The canonical SMILES for N-[(2S)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-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)c2ccc(COC[C@H](NC(=O)c3ccn(S(C)(=O)=O)c3)C(=O)Nc3nc(-c4ccccc4)cs3)cc2)C(C)(C)C)cc1.

What is the InChIKey of N-[(2S)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The InChIKey is FCFQLTUHOPIDBE-SRKXBDMISA-N. The full InChI is InChI=1S/C54H63N9O12S3/c1-34-46(77-33-57-34)38-15-11-35(12-16-38)26-56-51(69)44-25-41(64)28-63(44)52(70)47(54(2,3)4)60-45(65)31-74-24-23-73-22-20-55-48(66)39-17-13-36(14-18-39)29-75-30-42(58-49(67)40-19-21-62(27-40)78(5,71)72)50(68)61-53-59-43(32-76-53)37-9-7-6-8-10-37/h6-19,21,27,32-33,41-42,44,47,64H,20,22-26,28-31H2,1-5H3,(H,55,66)(H,56,69)(H,58,67)(H,60,65)(H,59,61,68)/t41-,42+,44+,47-/m1/s1.

What are the key properties of N-[(2S)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

N-[(2S)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 1126.35 g/mol, XLogP of 4.38, 25 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[[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]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 170360014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).