(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C45H48N8O4 — CID 46892769

IUPAC(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2cnc(-c3cccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)nc34)o2)c1)c1ccccc1
InChIInChI=1S/C45H48N8O4/c1-50(2)39(29-15-7-5-8-16-29)44(55)52-25-13-23-35(52)41-48-34-22-12-21-33(38(34)49-41)43-46-28-37(57-43)31-19-11-20-32(27-31)47-42(54)36-24-14-26-53(36)45(56)40(51(3)4)30-17-9-6-10-18-30/h5-12,15-22,27-28,35-36,39-40H,13-14,23-26H2,1-4H3,(H,47,54)(H,48,49)/t35-,36-,39+,40+/m0/s1
InChIKeyUHVKHVOXLPKMTI-JEGXQRANSA-N
MW764.93 g/mol
LogP7.08
Rot. Bonds11

About (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 46892769) has the molecular formula C45H48N8O4 and a molecular weight of 764.93 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID46892769
Molecular FormulaC45H48N8O4
Molecular Weight764.93 g/mol
Exact Mass764.38
IUPAC Name(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2cnc(-c3cccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)nc34)o2)c1)c1ccccc1
InChIInChI=1S/C45H48N8O4/c1-50(2)39(29-15-7-5-8-16-29)44(55)52-25-13-23-35(52)41-48-34-22-12-21-33(38(34)49-41)43-46-28-37(57-43)31-19-11-20-32(27-31)47-42(54)36-24-14-26-53(36)45(56)40(51(3)4)30-17-9-6-10-18-30/h5-12,15-22,27-28,35-36,39-40H,13-14,23-26H2,1-4H3,(H,47,54)(H,48,49)/t35-,36-,39+,40+/m0/s1
InChIKeyUHVKHVOXLPKMTI-JEGXQRANSA-N
XLogP7.08
TPSA130.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 46892769) is (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is CN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2cnc(-c3cccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)nc34)o2)c1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is UHVKHVOXLPKMTI-JEGXQRANSA-N. The full InChI is InChI=1S/C45H48N8O4/c1-50(2)39(29-15-7-5-8-16-29)44(55)52-25-13-23-35(52)41-48-34-22-12-21-33(38(34)49-41)43-46-28-37(57-43)31-19-11-20-32(27-31)47-42(54)36-24-14-26-53(36)45(56)40(51(3)4)30-17-9-6-10-18-30/h5-12,15-22,27-28,35-36,39-40H,13-14,23-26H2,1-4H3,(H,47,54)(H,48,49)/t35-,36-,39+,40+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 764.93 g/mol, XLogP of 7.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46892769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).