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

C67H67N13O8S2 — CID 58208772

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

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 58208772) has the molecular formula C67H67N13O8S2 and a molecular weight of 1246.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 58208772
• Molecular Formula: C67H67N13O8S2
• Molecular Weight: 1246.49 g/mol
• Exact Mass: 1245.47
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-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(-c2ccccn2)nc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccn4C)nc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C67H67N13O8S2/c1-42(68-3)58(81)72-55(66(85)79-37-18-25-51(79)60(83)76-63-53(44-20-10-8-11-21-44)74-62(89-63)50-24-14-15-35-70-50)46-27-31-48(32-28-46)87-40-16-6-7-17-41-88-49-33-29-47(30-34-49)56(73-59(82)43(2)69-4)67(86)80-38-19-26-52(80)61(84)77-64-54(45-22-12-9-13-23-45)75-65(90-64)57-71-36-39-78(57)5/h8-15,20-24,27-36,39,42-43,51-52,55-56,68-69H,18-19,25-26,37-38,40-41H2,1-5H3,(H,72,81)(H,73,82)(H,76,83)(H,77,84)/t42-,43-,51-,52-,55-,56-/m0/s1
• InChIKey: HVHQOINWHKCKEN-WGHWVXCLSA-N
• XLogP: 7.65
• TPSA: 256.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1246.49
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide (CID 58208772) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-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(-c2ccccn2)nc1-c1ccccc1)c1ccc(OCC#CC#CCOc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)Nc3sc(-c4nccn4C)nc3-c3ccccc3)cc2)cc1.

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

The InChIKey is HVHQOINWHKCKEN-WGHWVXCLSA-N. The full InChI is InChI=1S/C67H67N13O8S2/c1-42(68-3)58(81)72-55(66(85)79-37-18-25-51(79)60(83)76-63-53(44-20-10-8-11-21-44)74-62(89-63)50-24-14-15-35-70-50)46-27-31-48(32-28-46)87-40-16-6-7-17-41-88-49-33-29-47(30-34-49)56(73-59(82)43(2)69-4)67(86)80-38-19-26-52(80)61(84)77-64-54(45-22-12-9-13-23-45)75-65(90-64)57-71-36-39-78(57)5/h8-15,20-24,27-36,39,42-43,51-52,55-56,68-69H,18-19,25-26,37-38,40-41H2,1-5H3,(H,72,81)(H,73,82)(H,76,83)(H,77,84)/t42-,43-,51-,52-,55-,56-/m0/s1.

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

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 1246.49 g/mol, XLogP of 7.65, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[6-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-[(2S)-2-[[2-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]phenoxy]hexa-2,4-diynoxy]phenyl]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58208772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).