(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C59H71N11O8S — CID 166690542

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166690542) has the molecular formula C59H71N11O8S and a molecular weight of 1094.35 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-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-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166690542
• Molecular Formula: C59H71N11O8S
• Molecular Weight: 1094.35 g/mol
• Exact Mass: 1093.52
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-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](NC(=O)COCCOCCOCCn2cc(-c3ccc(N(C(=O)NCc4ccccc4)C4CCC(Nc5ccc(C#N)cn5)CC4)cc3)cn2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H71N11O8S/c1-40-54(79-39-64-40)45-13-10-42(11-14-45)32-62-56(73)51-30-50(71)37-69(51)57(74)55(59(2,3)4)67-53(72)38-78-29-28-77-27-26-76-25-24-68-36-46(35-65-68)44-15-19-48(20-16-44)70(58(75)63-33-41-8-6-5-7-9-41)49-21-17-47(18-22-49)66-52-23-12-43(31-60)34-61-52/h5-16,19-20,23,34-36,39,47,49-51,55,71H,17-18,21-22,24-30,32-33,37-38H2,1-4H3,(H,61,66)(H,62,73)(H,63,75)(H,67,72)/t47?,49?,50-,51+,55-/m1/s1
• InChIKey: NEQMZGPXLQTDDA-OVSCTYTMSA-N
• XLogP: 7.25
• TPSA: 238.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.35
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	5
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 (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-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-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166690542) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-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-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-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-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-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](NC(=O)COCCOCCOCCn2cc(-c3ccc(N(C(=O)NCc4ccccc4)C4CCC(Nc5ccc(C#N)cn5)CC4)cc3)cn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is NEQMZGPXLQTDDA-OVSCTYTMSA-N. The full InChI is InChI=1S/C59H71N11O8S/c1-40-54(79-39-64-40)45-13-10-42(11-14-45)32-62-56(73)51-30-50(71)37-69(51)57(74)55(59(2,3)4)67-53(72)38-78-29-28-77-27-26-76-25-24-68-36-46(35-65-68)44-15-19-48(20-16-44)70(58(75)63-33-41-8-6-5-7-9-41)49-21-17-47(18-22-49)66-52-23-12-43(31-60)34-61-52/h5-16,19-20,23,34-36,39,47,49-51,55,71H,17-18,21-22,24-30,32-33,37-38H2,1-4H3,(H,61,66)(H,62,73)(H,63,75)(H,67,72)/t47?,49?,50-,51+,55-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1094.35 g/mol, XLogP of 7.25, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166690542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).