(2S,4R)-1-[(2S)-2-[[2-[4-[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]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C61H76N12O9S — CID 166690455

About (2S,4R)-1-[(2S)-2-[[2-[4-[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]butoxy]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-[4-[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]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166690455) has the molecular formula C61H76N12O9S and a molecular weight of 1153.42 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[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]butoxy]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-[4-[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]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166690455
• Molecular Formula: C61H76N12O9S
• Molecular Weight: 1153.42 g/mol
• Exact Mass: 1152.56
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[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]butoxy]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)COCCCCOCCOCCn2cc(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/C61H76N12O9S/c1-41-56(83-40-66-41)46-11-8-42(9-12-46)32-64-58(77)52-30-51(74)38-72(52)59(78)57(61(2,3)4)69-54(75)39-82-26-7-6-25-80-28-29-81-27-24-71-36-44(35-67-71)34-65-60(79)73(49-18-13-45(14-19-49)47-15-23-55(76)70(5)37-47)50-20-16-48(17-21-50)68-53-22-10-43(31-62)33-63-53/h8-15,18-19,22-23,33,35-37,40,48,50-52,57,74H,6-7,16-17,20-21,24-30,32,34,38-39H2,1-5H3,(H,63,68)(H,64,77)(H,65,79)(H,69,75)/t48?,50?,51-,52+,57-/m1/s1
• InChIKey: CQAYPANGWHAONY-FQJOHDAFSA-N
• XLogP: 6.73
• TPSA: 260.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.42
LogP ≤ 5	6.73
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-[4-[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]butoxy]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-[4-[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]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166690455) is (2S,4R)-1-[(2S)-2-[[2-[4-[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]butoxy]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-[4-[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]butoxy]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-[4-[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]butoxy]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)COCCCCOCCOCCn2cc(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-[4-[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]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CQAYPANGWHAONY-FQJOHDAFSA-N. The full InChI is InChI=1S/C61H76N12O9S/c1-41-56(83-40-66-41)46-11-8-42(9-12-46)32-64-58(77)52-30-51(74)38-72(52)59(78)57(61(2,3)4)69-54(75)39-82-26-7-6-25-80-28-29-81-27-24-71-36-44(35-67-71)34-65-60(79)73(49-18-13-45(14-19-49)47-15-23-55(76)70(5)37-47)50-20-16-48(17-21-50)68-53-22-10-43(31-62)33-63-53/h8-15,18-19,22-23,33,35-37,40,48,50-52,57,74H,6-7,16-17,20-21,24-30,32,34,38-39H2,1-5H3,(H,63,68)(H,64,77)(H,65,79)(H,69,75)/t48?,50?,51-,52+,57-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[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]butoxy]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-[4-[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]butoxy]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 1153.42 g/mol, XLogP of 6.73, 26 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-[4-[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]butoxy]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 166690455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).