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

C45H48FN8O4+ — CID 87471825

IUPAC(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4ccc([N+]5(C(=O)[C@@H](c6ccccc6)N(C)C)CCC[C@H]5C(N)=O)c(F)c4)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C45H47FN8O4/c1-51(2)39(28-13-7-5-8-14-28)44(56)53-23-11-17-35(53)42-49-33-21-19-30(26-34(33)50-42)38-27-48-43(58-38)31-20-22-36(32(46)25-31)54(24-12-18-37(54)41(47)55)45(57)40(52(3)4)29-15-9-6-10-16-29/h5-10,13-16,19-22,25-27,35,37,39-40H,11-12,17-18,23-24H2,1-4H3,(H2-,47,49,50,55)/p+1/t35-,37-,39+,40+,54?/m0/s1
InChIKeyATKDAOOZJPOCLB-YLLQYOMZSA-O
MW783.93 g/mol
LogP6.77
Rot. Bonds11

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

(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide (PubChem CID 87471825) has the molecular formula C45H48FN8O4+ and a molecular weight of 783.93 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide
PubChem CID87471825
Molecular FormulaC45H48FN8O4+
Molecular Weight783.93 g/mol
Exact Mass783.38
IUPAC Name(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4ccc([N+]5(C(=O)[C@@H](c6ccccc6)N(C)C)CCC[C@H]5C(N)=O)c(F)c4)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C45H47FN8O4/c1-51(2)39(28-13-7-5-8-14-28)44(56)53-23-11-17-35(53)42-49-33-21-19-30(26-34(33)50-42)38-27-48-43(58-38)31-20-22-36(32(46)25-31)54(24-12-18-37(54)41(47)55)45(57)40(52(3)4)29-15-9-6-10-16-29/h5-10,13-16,19-22,25-27,35,37,39-40H,11-12,17-18,23-24H2,1-4H3,(H2-,47,49,50,55)/p+1/t35-,37-,39+,40+,54?/m0/s1
InChIKeyATKDAOOZJPOCLB-YLLQYOMZSA-O
XLogP6.77
TPSA141.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.93
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide (CID 87471825) is (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4ccc([N+]5(C(=O)[C@@H](c6ccccc6)N(C)C)CCC[C@H]5C(N)=O)c(F)c4)o3)cc2[nH]1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide?
The InChIKey is ATKDAOOZJPOCLB-YLLQYOMZSA-O. The full InChI is InChI=1S/C45H47FN8O4/c1-51(2)39(28-13-7-5-8-14-28)44(56)53-23-11-17-35(53)42-49-33-21-19-30(26-34(33)50-42)38-27-48-43(58-38)31-20-22-36(32(46)25-31)54(24-12-18-37(54)41(47)55)45(57)40(52(3)4)29-15-9-6-10-16-29/h5-10,13-16,19-22,25-27,35,37,39-40H,11-12,17-18,23-24H2,1-4H3,(H2-,47,49,50,55)/p+1/t35-,37-,39+,40+,54?/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide?
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-1-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide has a molecular weight of 783.93 g/mol, XLogP of 6.77, 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]-1-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87471825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).