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

C61H87N13O8S2 — CID 88968090

About 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-4,5-dihydro-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-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-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-4,5-dihydro-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 88968090) has the molecular formula C61H87N13O8S2 and a molecular weight of 1194.58 g/mol. Its IUPAC name is 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-4,5-dihydro-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-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-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-4,5-dihydro-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide
• PubChem CID: 88968090
• Molecular Formula: C61H87N13O8S2
• Molecular Weight: 1194.58 g/mol
• Exact Mass: 1193.62
• IUPAC Name: 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-4,5-dihydro-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-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)NCCCN(C)CCCNC(=O)C2=NC(c3ccccc3)C(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)S2)nc1-c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C61H87N13O8S2/c1-38(62-3)50(75)66-48(42-26-14-8-15-27-42)60(81)73-36-18-30-44(73)52(77)70-56-46(40-22-10-6-11-23-40)68-58(83-56)54(79)64-32-20-34-72(5)35-21-33-65-55(80)59-69-47(41-24-12-7-13-25-41)57(84-59)71-53(78)45-31-19-37-74(45)61(82)49(43-28-16-9-17-29-43)67-51(76)39(2)63-4/h6-7,10-13,22-25,38-39,42-46,48-49,56,62-63H,8-9,14-21,26-37H2,1-5H3,(H,64,79)(H,65,80)(H,66,75)(H,67,76)(H,70,77)(H,71,78)/t38-,39-,44-,45-,46?,48-,49-,56?/m0/s1
• InChIKey: NZJDEEJWUQDYLX-LWCHCISESA-N
• XLogP: 4.96
• TPSA: 267.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.58
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-4,5-dihydro-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-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-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-4,5-dihydro-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide (CID 88968090) is 5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-4,5-dihydro-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-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-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-4,5-dihydro-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-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-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-4,5-dihydro-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-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)NCCCN(C)CCCNC(=O)C2=NC(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-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-4,5-dihydro-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide?

The InChIKey is NZJDEEJWUQDYLX-LWCHCISESA-N. The full InChI is InChI=1S/C61H87N13O8S2/c1-38(62-3)50(75)66-48(42-26-14-8-15-27-42)60(81)73-36-18-30-44(73)52(77)70-56-46(40-22-10-6-11-23-40)68-58(83-56)54(79)64-32-20-34-72(5)35-21-33-65-55(80)59-69-47(41-24-12-7-13-25-41)57(84-59)71-53(78)45-31-19-37-74(45)61(82)49(43-28-16-9-17-29-43)67-51(76)39(2)63-4/h6-7,10-13,22-25,38-39,42-46,48-49,56,62-63H,8-9,14-21,26-37H2,1-5H3,(H,64,79)(H,65,80)(H,66,75)(H,67,76)(H,70,77)(H,71,78)/t38-,39-,44-,45-,46?,48-,49-,56?/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-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-4,5-dihydro-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-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-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-4,5-dihydro-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 1194.58 g/mol, XLogP of 4.96, 26 rotatable bonds, 8 hydrogen bond donors, and 15 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-[3-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-4,5-dihydro-1,3-thiazole-2-carbonyl]amino]propyl-methylamino]propyl]-4-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 88968090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).