methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H54N8O4 — CID 134270153

About methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134270153) has the molecular formula C49H54N8O4 and a molecular weight of 819.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134270153
• Molecular Formula: C49H54N8O4
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)CCc3cc(-c5cnc(C6CCCN6C(=O)C(c6ccccc6)N(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C49H54N8O4/c1-29(2)43(54-49(60)61-5)47(58)56-23-10-14-42(56)46-51-38-22-19-32(27-39(38)52-46)31-17-20-36-33(25-31)15-16-34-26-35(18-21-37(34)36)40-28-50-45(53-40)41-13-9-24-57(41)48(59)44(55(3)4)30-11-7-6-8-12-30/h6-8,11-12,17-22,25-29,41-44H,9-10,13-16,23-24H2,1-5H3,(H,50,53)(H,51,52)(H,54,60)/t41?,42-,43-,44?/m0/s1
• InChIKey: GLBGFDXKWNWHDQ-HHCYVZOOSA-N
• XLogP: 8.40
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.02
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134270153) is methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)CCc3cc(-c5cnc(C6CCCN6C(=O)C(c6ccccc6)N(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GLBGFDXKWNWHDQ-HHCYVZOOSA-N. The full InChI is InChI=1S/C49H54N8O4/c1-29(2)43(54-49(60)61-5)47(58)56-23-10-14-42(56)46-51-38-22-19-32(27-39(38)52-46)31-17-20-36-33(25-31)15-16-34-26-35(18-21-37(34)36)40-28-50-45(53-40)41-13-9-24-57(41)48(59)44(55(3)4)30-11-7-6-8-12-30/h6-8,11-12,17-22,25-29,41-44H,9-10,13-16,23-24H2,1-5H3,(H,50,53)(H,51,52)(H,54,60)/t41?,42-,43-,44?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 819.02 g/mol, XLogP of 8.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134270153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).