methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H59N9O6 — CID 157124250

About methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 157124250) has the molecular formula C49H59N9O6 and a molecular weight of 870.07 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 157124250
• Molecular Formula: C49H59N9O6
• Molecular Weight: 870.07 g/mol
• Exact Mass: 869.46
• IUPAC Name: methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(N3CCc4cc5c(cc4CC3)CC(c3ccc4nc(C6CCCN6C(=O)C(NC(=O)CO)C(C)C)[nH]c4c3)=C5)cc2[nH]1)C(C)C
• InChI: InChI=1S/C49H59N9O6/c1-27(2)43(54-42(60)26-59)47(61)57-16-6-8-40(57)45-50-36-12-10-29(24-38(36)52-45)32-22-33-20-30-14-18-56(19-15-31(30)21-34(33)23-32)35-11-13-37-39(25-35)53-46(51-37)41-9-7-17-58(41)48(62)44(28(3)4)55-49(63)64-5/h10-13,20-22,24-25,27-28,40-41,43-44,59H,6-9,14-19,23,26H2,1-5H3,(H,50,52)(H,51,53)(H,54,60)(H,55,63)
• InChIKey: XNOSWVWPJGIBMY-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 188.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.07
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 157124250) is methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(N3CCc4cc5c(cc4CC3)CC(c3ccc4nc(C6CCCN6C(=O)C(NC(=O)CO)C(C)C)[nH]c4c3)=C5)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XNOSWVWPJGIBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59N9O6/c1-27(2)43(54-42(60)26-59)47(61)57-16-6-8-40(57)45-50-36-12-10-29(24-38(36)52-45)32-22-33-20-30-14-18-56(19-15-31(30)21-34(33)23-32)35-11-13-37-39(25-35)53-46(51-37)41-9-7-17-58(41)48(62)44(28(3)4)55-49(63)64-5/h10-13,20-22,24-25,27-28,40-41,43-44,59H,6-9,14-19,23,26H2,1-5H3,(H,50,52)(H,51,53)(H,54,60)(H,55,63).

What are the key properties of methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 870.07 g/mol, XLogP of 5.98, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[8-[2-[1-[2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,4,5,9-tetrahydro-1H-cyclopenta[h][3]benzazepin-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157124250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).