benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C48H50N8O6 — CID 58348763

About benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 58348763) has the molecular formula C48H50N8O6 and a molecular weight of 834.98 g/mol. Its IUPAC name is benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 58348763
• Molecular Formula: C48H50N8O6
• Molecular Weight: 834.98 g/mol
• Exact Mass: 834.39
• IUPAC Name: benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)C(C)(C)NC(=O)OCc5ccccc5)[nH]c4c3)cc2[nH]1
• InChI: InChI=1S/C48H50N8O6/c1-47(2,53-45(59)61-29-33-13-7-5-8-14-33)43(57)55-25-11-17-39(55)41-49-35-23-21-31(27-37(35)51-41)19-20-32-22-24-36-38(28-32)52-42(50-36)40-18-12-26-56(40)44(58)48(3,4)54-46(60)62-30-34-15-9-6-10-16-34/h5-10,13-16,21-24,27-28,39-40H,11-12,17-18,25-26,29-30H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t39-,40-/m0/s1
• InChIKey: PGFXAANXRRRHPA-ZAQUEYBZSA-N
• XLogP: 7.58
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.98
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	4
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 benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 58348763) is benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)(NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)C(C)(C)NC(=O)OCc5ccccc5)[nH]c4c3)cc2[nH]1.

What is the InChIKey of benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is PGFXAANXRRRHPA-ZAQUEYBZSA-N. The full InChI is InChI=1S/C48H50N8O6/c1-47(2,53-45(59)61-29-33-13-7-5-8-14-33)43(57)55-25-11-17-39(55)41-49-35-23-21-31(27-37(35)51-41)19-20-32-22-24-36-38(28-32)52-42(50-36)40-18-12-26-56(40)44(58)48(3,4)54-46(60)62-30-34-15-9-6-10-16-34/h5-10,13-16,21-24,27-28,39-40H,11-12,17-18,25-26,29-30H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t39-,40-/m0/s1.

What are the key properties of benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 834.98 g/mol, XLogP of 7.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58348763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).