5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide

C65H92N12O8S2 — CID 88968089

About 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide

5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 88968089) has the molecular formula C65H92N12O8S2 and a molecular weight of 1233.66 g/mol. Its IUPAC name is 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide
• PubChem CID: 88968089
• Molecular Formula: C65H92N12O8S2
• Molecular Weight: 1233.66 g/mol
• Exact Mass: 1232.66
• IUPAC Name: 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCCCCCCCCCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C65H92N12O8S2/c1-42(66-3)54(78)70-52(46-32-20-14-21-33-46)64(84)76-40-26-36-48(76)56(80)74-60-50(44-28-16-12-17-29-44)72-62(86-60)58(82)68-38-24-10-8-6-5-7-9-11-25-39-69-59(83)63-73-51(45-30-18-13-19-31-45)61(87-63)75-57(81)49-37-27-41-77(49)65(85)53(47-34-22-15-23-35-47)71-55(79)43(2)67-4/h12-13,16-19,28-31,42-43,46-49,52-53,66-67H,5-11,14-15,20-27,32-41H2,1-4H3,(H,68,82)(H,69,83)(H,70,78)(H,71,79)(H,74,80)(H,75,81)/t42-,43-,48-,49-,52-,53-/m0/s1
• InChIKey: OOZWRGGUUKWECB-NLEKQMACSA-N
• XLogP: 8.81
• TPSA: 265.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1233.66
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide (CID 88968089) is 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCCCCCCCCCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)nc1-c1ccccc1)C1CCCCC1.

What is the InChIKey of 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide?

The InChIKey is OOZWRGGUUKWECB-NLEKQMACSA-N. The full InChI is InChI=1S/C65H92N12O8S2/c1-42(66-3)54(78)70-52(46-32-20-14-21-33-46)64(84)76-40-26-36-48(76)56(80)74-60-50(44-28-16-12-17-29-44)72-62(86-60)58(82)68-38-24-10-8-6-5-7-9-11-25-39-69-59(83)63-73-51(45-30-18-13-19-31-45)61(87-63)75-57(81)49-37-27-41-77(49)65(85)53(47-34-22-15-23-35-47)71-55(79)43(2)67-4/h12-13,16-19,28-31,42-43,46-49,52-53,66-67H,5-11,14-15,20-27,32-41H2,1-4H3,(H,68,82)(H,69,83)(H,70,78)(H,71,79)(H,74,80)(H,75,81)/t42-,43-,48-,49-,52-,53-/m0/s1.

What are the key properties of 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide?

5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 1233.66 g/mol, XLogP of 8.81, 30 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 88968089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).