(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

C51H65F2N7O8S — CID 154612163

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 154612163) has the molecular formula C51H65F2N7O8S and a molecular weight of 974.18 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 154612163
• Molecular Formula: C51H65F2N7O8S
• Molecular Weight: 974.18 g/mol
• Exact Mass: 973.46
• IUPAC Name: (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCOCCOCCOc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C51H65F2N7O8S/c1-34(54-2)47(61)57-44(37-17-10-5-11-18-37)50(64)60-23-12-19-41(60)48(62)58-45(42(35-13-6-3-7-14-35)36-15-8-4-9-16-36)49(63)55-22-26-65-29-30-67-31-32-68-46-38(20-21-39(52)43(46)53)40-33-69-51(56-40)59-24-27-66-28-25-59/h3-4,6-9,13-16,20-21,33-34,37,41-42,44-45,54H,5,10-12,17-19,22-32H2,1-2H3,(H,55,63)(H,57,61)(H,58,62)/t34-,41-,44-,45-/m0/s1
• InChIKey: COWHWYGOTQJCEA-BPTAFHAHSA-N
• XLogP: 5.43
• TPSA: 172.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.18
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 154612163) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCOCCOCCOc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1)C1CCCCC1.

What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is COWHWYGOTQJCEA-BPTAFHAHSA-N. The full InChI is InChI=1S/C51H65F2N7O8S/c1-34(54-2)47(61)57-44(37-17-10-5-11-18-37)50(64)60-23-12-19-41(60)48(62)58-45(42(35-13-6-3-7-14-35)36-15-8-4-9-16-36)49(63)55-22-26-65-29-30-67-31-32-68-46-38(20-21-39(52)43(46)53)40-33-69-51(56-40)59-24-27-66-28-25-59/h3-4,6-9,13-16,20-21,33-34,37,41-42,44-45,54H,5,10-12,17-19,22-32H2,1-2H3,(H,55,63)(H,57,61)(H,58,62)/t34-,41-,44-,45-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 974.18 g/mol, XLogP of 5.43, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154612163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).