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

C45H47N9O3 — CID 59237076

IUPAC(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]c5c4)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C45H47N9O3/c1-51(2)39(28-13-7-5-8-14-28)44(55)53-23-11-17-36(53)41-47-32-21-19-30(25-34(32)49-41)38-27-46-43(57-38)31-20-22-33-35(26-31)50-42(48-33)37-18-12-24-54(37)45(56)40(52(3)4)29-15-9-6-10-16-29/h5-10,13-16,19-22,25-27,36-37,39-40H,11-12,17-18,23-24H2,1-4H3,(H,47,49)(H,48,50)/t36-,37-,39+,40+/m0/s1
InChIKeyTZDXGMWKFZFYGY-HTNZGVODSA-N
MW761.93 g/mol
LogP7.69
Rot. Bonds10

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

(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 59237076) has the molecular formula C45H47N9O3 and a molecular weight of 761.93 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID59237076
Molecular FormulaC45H47N9O3
Molecular Weight761.93 g/mol
Exact Mass761.38
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]c5c4)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C45H47N9O3/c1-51(2)39(28-13-7-5-8-14-28)44(55)53-23-11-17-36(53)41-47-32-21-19-30(25-34(32)49-41)38-27-46-43(57-38)31-20-22-33-35(26-31)50-42(48-33)37-18-12-24-54(37)45(56)40(52(3)4)29-15-9-6-10-16-29/h5-10,13-16,19-22,25-27,36-37,39-40H,11-12,17-18,23-24H2,1-4H3,(H,47,49)(H,48,50)/t36-,37-,39+,40+/m0/s1
InChIKeyTZDXGMWKFZFYGY-HTNZGVODSA-N
XLogP7.69
TPSA130.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.93
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-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-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 59237076) is (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-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-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is TZDXGMWKFZFYGY-HTNZGVODSA-N. The full InChI is InChI=1S/C45H47N9O3/c1-51(2)39(28-13-7-5-8-14-28)44(55)53-23-11-17-36(53)41-47-32-21-19-30(25-34(32)49-41)38-27-46-43(57-38)31-20-22-33-35(26-31)50-42(48-33)37-18-12-24-54(37)45(56)40(52(3)4)29-15-9-6-10-16-29/h5-10,13-16,19-22,25-27,36-37,39-40H,11-12,17-18,23-24H2,1-4H3,(H,47,49)(H,48,50)/t36-,37-,39+,40+/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 761.93 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 59237076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).