(2S,4R)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C66H85N11O9S — CID 153339689

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 153339689) has the molecular formula C66H85N11O9S and a molecular weight of 1208.54 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 153339689
• Molecular Formula: C66H85N11O9S
• Molecular Weight: 1208.54 g/mol
• Exact Mass: 1207.63
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)CCCCCOCCOCCOCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C66H85N11O9S/c1-46-16-25-53(39-56(46)73-65-68-28-26-55(72-65)52-13-12-27-67-42-52)71-62(81)51-23-19-49(20-24-51)43-75-29-31-76(32-30-75)59(80)15-9-7-11-34-85-36-38-86-37-35-84-33-10-6-8-14-58(79)74-61(66(3,4)5)64(83)77-44-54(78)40-57(77)63(82)69-41-48-17-21-50(22-18-48)60-47(2)70-45-87-60/h12-13,16-28,39,42,45,54,57,61,78H,6-11,14-15,29-38,40-41,43-44H2,1-5H3,(H,69,82)(H,71,81)(H,74,79)(H,68,72,73)/t54-,57+,61-/m1/s1
• InChIKey: NNUQNDAKJSABKV-XURZOMGZSA-N
• XLogP: 8.90
• TPSA: 242.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.54
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 153339689) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-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)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)CCCCCOCCOCCOCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is NNUQNDAKJSABKV-XURZOMGZSA-N. The full InChI is InChI=1S/C66H85N11O9S/c1-46-16-25-53(39-56(46)73-65-68-28-26-55(72-65)52-13-12-27-67-42-52)71-62(81)51-23-19-49(20-24-51)43-75-29-31-76(32-30-75)59(80)15-9-7-11-34-85-36-38-86-37-35-84-33-10-6-8-14-58(79)74-61(66(3,4)5)64(83)77-44-54(78)40-57(77)63(82)69-41-48-17-21-50(22-18-48)60-47(2)70-45-87-60/h12-13,16-28,39,42,45,54,57,61,78H,6-11,14-15,29-38,40-41,43-44H2,1-5H3,(H,69,82)(H,71,81)(H,74,79)(H,68,72,73)/t54-,57+,61-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1208.54 g/mol, XLogP of 8.90, 31 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-6-oxohexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153339689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).