(2R)-2-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C54H59N9O4 — CID 59540090

IUPAC(2R)-2-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C([C@@H](c1ccccc1)N1CCOCC1)N1CCC[C@H]1c1nc2ccc(CN(Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCOCC5)[nH]c4c3)c3ccccc3)cc2[nH]1
InChIInChI=1S/C54H59N9O4/c64-53(49(40-12-4-1-5-13-40)59-26-30-66-31-27-59)62-24-10-18-47(62)51-55-43-22-20-38(34-45(43)57-51)36-61(42-16-8-3-9-17-42)37-39-21-23-44-46(35-39)58-52(56-44)48-19-11-25-63(48)54(65)50(41-14-6-2-7-15-41)60-28-32-67-33-29-60/h1-9,12-17,20-23,34-35,47-50H,10-11,18-19,24-33,36-37H2,(H,55,57)(H,56,58)/t47-,48-,49+,50+/m0/s1
InChIKeyRTEDOSBHOBLAMF-NDQIPAMZSA-N
MW898.13 g/mol
LogP8.12
Rot. Bonds13

About (2R)-2-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 59540090) has the molecular formula C54H59N9O4 and a molecular weight of 898.13 g/mol. Its IUPAC name is (2R)-2-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-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-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID59540090
Molecular FormulaC54H59N9O4
Molecular Weight898.13 g/mol
Exact Mass897.47
IUPAC Name(2R)-2-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C([C@@H](c1ccccc1)N1CCOCC1)N1CCC[C@H]1c1nc2ccc(CN(Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCOCC5)[nH]c4c3)c3ccccc3)cc2[nH]1
InChIInChI=1S/C54H59N9O4/c64-53(49(40-12-4-1-5-13-40)59-26-30-66-31-27-59)62-24-10-18-47(62)51-55-43-22-20-38(34-45(43)57-51)36-61(42-16-8-3-9-17-42)37-39-21-23-44-46(35-39)58-52(56-44)48-19-11-25-63(48)54(65)50(41-14-6-2-7-15-41)60-28-32-67-33-29-60/h1-9,12-17,20-23,34-35,47-50H,10-11,18-19,24-33,36-37H2,(H,55,57)(H,56,58)/t47-,48-,49+,50+/m0/s1
InChIKeyRTEDOSBHOBLAMF-NDQIPAMZSA-N
XLogP8.12
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.13
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-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-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-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-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 59540090) is (2R)-2-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-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-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-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-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is O=C([C@@H](c1ccccc1)N1CCOCC1)N1CCC[C@H]1c1nc2ccc(CN(Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCOCC5)[nH]c4c3)c3ccccc3)cc2[nH]1.
What is the InChIKey of (2R)-2-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is RTEDOSBHOBLAMF-NDQIPAMZSA-N. The full InChI is InChI=1S/C54H59N9O4/c64-53(49(40-12-4-1-5-13-40)59-26-30-66-31-27-59)62-24-10-18-47(62)51-55-43-22-20-38(34-45(43)57-51)36-61(42-16-8-3-9-17-42)37-39-21-23-44-46(35-39)58-52(56-44)48-19-11-25-63(48)54(65)50(41-14-6-2-7-15-41)60-28-32-67-33-29-60/h1-9,12-17,20-23,34-35,47-50H,10-11,18-19,24-33,36-37H2,(H,55,57)(H,56,58)/t47-,48-,49+,50+/m0/s1.
What are the key properties of (2R)-2-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-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 898.13 g/mol, XLogP of 8.12, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-morpholin-4-yl-1-[(2S)-2-[6-[[N-[[2-[(2S)-1-[(2R)-2-morpholin-4-yl-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 59540090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).