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

C68H68N12O8S2 — CID 89228376

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

(2S)-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridin-2-yl-1,3-thiazol-5-yl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 89228376) has the molecular formula C68H68N12O8S2 and a molecular weight of 1245.50 g/mol. Its IUPAC name is (2S)-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridin-2-yl-1,3-thiazol-5-yl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridin-2-yl-1,3-thiazol-5-yl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 89228376
• Molecular Formula: C68H68N12O8S2
• Molecular Weight: 1245.50 g/mol
• Exact Mass: 1244.47
• IUPAC Name: (2S)-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridin-2-yl-1,3-thiazol-5-yl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccccn2)nc1C1=CCCC=C1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4ccccn4)nc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C68H68N12O8S2/c1-43(69-3)59(81)73-57(67(85)79-39-19-27-53(79)61(83)77-65-55(45-21-9-7-10-22-45)75-63(89-65)51-25-13-15-37-71-51)47-29-33-49(34-30-47)87-41-17-5-6-18-42-88-50-35-31-48(32-36-50)58(74-60(82)44(2)70-4)68(86)80-40-20-28-54(80)62(84)78-66-56(46-23-11-8-12-24-46)76-64(90-66)52-26-14-16-38-72-52/h7,9-11,13-16,21-26,29-38,43-44,53-54,57-58,69-70H,8,12,19-20,27-28,39-42H2,1-4H3,(H,73,81)(H,74,82)(H,77,83)(H,78,84)/t43-,44-,53-,54-,57-,58-/m0/s1
• InChIKey: YZLIBACOFRTIJC-KHBMMPHCSA-N
• XLogP: 8.38
• TPSA: 251.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1245.50
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridin-2-yl-1,3-thiazol-5-yl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide (CID 89228376) is (2S)-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridin-2-yl-1,3-thiazol-5-yl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridin-2-yl-1,3-thiazol-5-yl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccccn2)nc1C1=CCCC=C1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4ccccn4)nc3-c3ccccc3)cc2)cc1.

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

The InChIKey is YZLIBACOFRTIJC-KHBMMPHCSA-N. The full InChI is InChI=1S/C68H68N12O8S2/c1-43(69-3)59(81)73-57(67(85)79-39-19-27-53(79)61(83)77-65-55(45-21-9-7-10-22-45)75-63(89-65)51-25-13-15-37-71-51)47-29-33-49(34-30-47)87-41-17-5-6-18-42-88-50-35-31-48(32-36-50)58(74-60(82)44(2)70-4)68(86)80-40-20-28-54(80)62(84)78-66-56(46-23-11-8-12-24-46)76-64(90-66)52-26-14-16-38-72-52/h7,9-11,13-16,21-26,29-38,43-44,53-54,57-58,69-70H,8,12,19-20,27-28,39-42H2,1-4H3,(H,73,81)(H,74,82)(H,77,83)(H,78,84)/t43-,44-,53-,54-,57-,58-/m0/s1.

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

(2S)-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridin-2-yl-1,3-thiazol-5-yl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 1245.50 g/mol, XLogP of 8.38, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridin-2-yl-1,3-thiazol-5-yl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89228376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).