(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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

C59H72N12O9S — CID 166690454

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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 166690454) has the molecular formula C59H72N12O9S and a molecular weight of 1125.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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: 166690454
• Molecular Formula: C59H72N12O9S
• Molecular Weight: 1125.37 g/mol
• Exact Mass: 1124.53
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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(CNC(=O)N(c3ccc(-c4ccc(=O)n(C)c4)cc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cn2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H72N12O9S/c1-39-54(81-38-64-39)44-9-6-40(7-10-44)30-62-56(75)50-28-49(72)36-70(50)57(76)55(59(2,3)4)67-52(73)37-80-27-26-79-25-24-78-23-22-69-34-42(33-65-69)32-63-58(77)71(47-16-11-43(12-17-47)45-13-21-53(74)68(5)35-45)48-18-14-46(15-19-48)66-51-20-8-41(29-60)31-61-51/h6-13,16-17,20-21,31,33-35,38,46,48-50,55,72H,14-15,18-19,22-28,30,32,36-37H2,1-5H3,(H,61,66)(H,62,75)(H,63,77)(H,67,73)/t46?,48?,49-,50+,55-/m1/s1
• InChIKey: LKCHBSZGTRVESX-LTOKYGJSSA-N
• XLogP: 5.95
• TPSA: 260.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.37
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	5
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 (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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 166690454) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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(CNC(=O)N(c3ccc(-c4ccc(=O)n(C)c4)cc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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 LKCHBSZGTRVESX-LTOKYGJSSA-N. The full InChI is InChI=1S/C59H72N12O9S/c1-39-54(81-38-64-39)44-9-6-40(7-10-44)30-62-56(75)50-28-49(72)36-70(50)57(76)55(59(2,3)4)67-52(73)37-80-27-26-79-25-24-78-23-22-69-34-42(33-65-69)32-63-58(77)71(47-16-11-43(12-17-47)45-13-21-53(74)68(5)35-45)48-18-14-46(15-19-48)66-51-20-8-41(29-60)31-61-51/h6-13,16-17,20-21,31,33-35,38,46,48-50,55,72H,14-15,18-19,22-28,30,32,36-37H2,1-5H3,(H,61,66)(H,62,75)(H,63,77)(H,67,73)/t46?,48?,49-,50+,55-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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 1125.37 g/mol, XLogP of 5.95, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[[[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]carbamoyl]amino]methyl]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 166690454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).