(2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C54H63N9O2 — CID 59540106

About (2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 59540106) has the molecular formula C54H63N9O2 and a molecular weight of 870.16 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 59540106
• Molecular Formula: C54H63N9O2
• Molecular Weight: 870.16 g/mol
• Exact Mass: 869.51
• IUPAC Name: (2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(CN(Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]c4c3)c3ccccc3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C54H63N9O2/c1-5-59(6-2)49(40-20-12-9-13-21-40)53(64)62-32-18-26-47(62)51-55-43-30-28-38(34-45(43)57-51)36-61(42-24-16-11-17-25-42)37-39-29-31-44-46(35-39)58-52(56-44)48-27-19-33-63(48)54(65)50(60(7-3)8-4)41-22-14-10-15-23-41/h9-17,20-25,28-31,34-35,47-50H,5-8,18-19,26-27,32-33,36-37H2,1-4H3,(H,55,57)(H,56,58)/t47-,48-,49+,50+/m0/s1
• InChIKey: MJQXPZRPTAKOTI-NDQIPAMZSA-N
• XLogP: 10.14
• TPSA: 107.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.16
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 59540106) is (2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(CN(Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]c4c3)c3ccccc3)cc2[nH]1)c1ccccc1.

What is the InChIKey of (2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is MJQXPZRPTAKOTI-NDQIPAMZSA-N. The full InChI is InChI=1S/C54H63N9O2/c1-5-59(6-2)49(40-20-12-9-13-21-40)53(64)62-32-18-26-47(62)51-55-43-30-28-38(34-45(43)57-51)36-61(42-24-16-11-17-25-42)37-39-29-31-44-46(35-39)58-52(56-44)48-27-19-33-63(48)54(65)50(60(7-3)8-4)41-22-14-10-15-23-41/h9-17,20-25,28-31,34-35,47-50H,5-8,18-19,26-27,32-33,36-37H2,1-4H3,(H,55,57)(H,56,58)/t47-,48-,49+,50+/m0/s1.

What are the key properties of (2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 870.16 g/mol, XLogP of 10.14, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(diethylamino)-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 59540106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).