(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C63H60N12O8S4 — CID 58208797

About (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 58208797) has the molecular formula C63H60N12O8S4 and a molecular weight of 1241.52 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58208797
• Molecular Formula: C63H60N12O8S4
• Molecular Weight: 1241.52 g/mol
• Exact Mass: 1240.35
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2nccs2)nc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccs4)nc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C63H60N12O8S4/c1-38(64)52(76)68-50(62(80)74-32-14-20-46(74)54(78)72-56-48(40-16-8-6-9-17-40)70-60(86-56)58-66-30-36-84-58)42-22-26-44(27-23-42)82-34-12-4-5-13-35-83-45-28-24-43(25-29-45)51(69-53(77)39(2)65-3)63(81)75-33-15-21-47(75)55(79)73-57-49(41-18-10-7-11-19-41)71-61(87-57)59-67-31-37-85-59/h6-11,16-19,22-31,36-39,46-47,50-51,65H,14-15,20-21,32-35,64H2,1-3H3,(H,68,76)(H,69,77)(H,72,78)(H,73,79)/t38-,39-,46-,47-,50-,51-/m0/s1
• InChIKey: KHRHIGXSUDXKCF-LFPKBZFYSA-N
• XLogP: 8.17
• TPSA: 265.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1241.52
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 58208797) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2nccs2)nc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccs4)nc3-c3ccccc3)cc2)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

The InChIKey is KHRHIGXSUDXKCF-LFPKBZFYSA-N. The full InChI is InChI=1S/C63H60N12O8S4/c1-38(64)52(76)68-50(62(80)74-32-14-20-46(74)54(78)72-56-48(40-16-8-6-9-17-40)70-60(86-56)58-66-30-36-84-58)42-22-26-44(27-23-42)82-34-12-4-5-13-35-83-45-28-24-43(25-29-45)51(69-53(77)39(2)65-3)63(81)75-33-15-21-47(75)55(79)73-57-49(41-18-10-7-11-19-41)71-61(87-57)59-67-31-37-85-59/h6-11,16-19,22-31,36-39,46-47,50-51,65H,14-15,20-21,32-35,64H2,1-3H3,(H,68,76)(H,69,77)(H,72,78)(H,73,79)/t38-,39-,46-,47-,50-,51-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 1241.52 g/mol, XLogP of 8.17, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58208797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).