(2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide

C55H64N8O6 — CID 59512027

About (2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide

(2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide (PubChem CID 59512027) has the molecular formula C55H64N8O6 and a molecular weight of 933.17 g/mol. Its IUPAC name is (2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide
• PubChem CID: 59512027
• Molecular Formula: C55H64N8O6
• Molecular Weight: 933.17 g/mol
• Exact Mass: 932.49
• IUPAC Name: (2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CC#CC#CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C55H64N8O6/c1-38(56-3)50(64)58-44(54(68)62-36-22-34-46(62)52(66)60-48(40-24-12-8-13-25-40)41-26-14-9-15-27-41)32-20-6-5-7-21-33-45(59-51(65)39(2)57-4)55(69)63-37-23-35-47(63)53(67)61-49(42-28-16-10-17-29-42)43-30-18-11-19-31-43/h8-19,24-31,38-39,44-49,56-57H,20,22-23,32-37H2,1-4H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)/t38-,39-,44-,45-,46-,47-/m0/s1
• InChIKey: ZTJULHVVFYSQGL-RCSBOZOMSA-N
• XLogP: 4.14
• TPSA: 181.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.17
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide (CID 59512027) is (2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](CC#CC#CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide?

The InChIKey is ZTJULHVVFYSQGL-RCSBOZOMSA-N. The full InChI is InChI=1S/C55H64N8O6/c1-38(56-3)50(64)58-44(54(68)62-36-22-34-46(62)52(66)60-48(40-24-12-8-13-25-40)41-26-14-9-15-27-41)32-20-6-5-7-21-33-45(59-51(65)39(2)57-4)55(69)63-37-23-35-47(63)53(67)61-49(42-28-16-10-17-29-42)43-30-18-11-19-31-43/h8-19,24-31,38-39,44-49,56-57H,20,22-23,32-37H2,1-4H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)/t38-,39-,44-,45-,46-,47-/m0/s1.

What are the key properties of (2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide?

(2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide has a molecular weight of 933.17 g/mol, XLogP of 4.14, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59512027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).