(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C46H48N8O3 — CID 67529531

IUPAC(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]c5c4)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C46H48N8O3/c1-51(2)41(29-13-7-5-8-14-29)45(55)53-25-11-17-37(53)43-47-33-21-19-31(27-35(33)49-43)39-23-24-40(57-39)32-20-22-34-36(28-32)50-44(48-34)38-18-12-26-54(38)46(56)42(52(3)4)30-15-9-6-10-16-30/h5-10,13-16,19-24,27-28,37-38,41-42H,11-12,17-18,25-26H2,1-4H3,(H,47,49)(H,48,50)/t37-,38-,41+,42+/m0/s1
InChIKeyVDMFXXPDKWCINX-WZIOGPPVSA-N
MW760.94 g/mol
LogP8.30
Rot. Bonds10

About (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 67529531) has the molecular formula C46H48N8O3 and a molecular weight of 760.94 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID67529531
Molecular FormulaC46H48N8O3
Molecular Weight760.94 g/mol
Exact Mass760.38
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]c5c4)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C46H48N8O3/c1-51(2)41(29-13-7-5-8-14-29)45(55)53-25-11-17-37(53)43-47-33-21-19-31(27-35(33)49-43)39-23-24-40(57-39)32-20-22-34-36(28-32)50-44(48-34)38-18-12-26-54(38)46(56)42(52(3)4)30-15-9-6-10-16-30/h5-10,13-16,19-24,27-28,37-38,41-42H,11-12,17-18,25-26H2,1-4H3,(H,47,49)(H,48,50)/t37-,38-,41+,42+/m0/s1
InChIKeyVDMFXXPDKWCINX-WZIOGPPVSA-N
XLogP8.30
TPSA117.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.94
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 67529531) is (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]c5c4)o3)cc2[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is VDMFXXPDKWCINX-WZIOGPPVSA-N. The full InChI is InChI=1S/C46H48N8O3/c1-51(2)41(29-13-7-5-8-14-29)45(55)53-25-11-17-37(53)43-47-33-21-19-31(27-35(33)49-43)39-23-24-40(57-39)32-20-22-34-36(28-32)50-44(48-34)38-18-12-26-54(38)46(56)42(52(3)4)30-15-9-6-10-16-30/h5-10,13-16,19-24,27-28,37-38,41-42H,11-12,17-18,25-26H2,1-4H3,(H,47,49)(H,48,50)/t37-,38-,41+,42+/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 760.94 g/mol, XLogP of 8.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 67529531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).