N-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide

C46H43N9O5 — CID 59237064

IUPACN-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide
SMILESCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4ccc5nc([C@@H]6C[C@@H]7C[C@@H]7N6C(=O)[C@H](NC(C)=O)c6ccccc6)[nH]c5c4)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C46H43N9O5/c1-25(56)48-40(27-10-5-3-6-11-27)45(58)54-19-9-14-36(54)42-50-32-17-15-29(20-34(32)52-42)39-24-47-44(60-39)30-16-18-33-35(21-30)53-43(51-33)38-23-31-22-37(31)55(38)46(59)41(49-26(2)57)28-12-7-4-8-13-28/h3-8,10-13,15-18,20-21,24,31,36-38,40-41H,9,14,19,22-23H2,1-2H3,(H,48,56)(H,49,57)(H,50,52)(H,51,53)/t31-,36-,37-,38-,40+,41+/m0/s1
InChIKeyRYACVBALYBUAIJ-APLNZNCVSA-N
MW801.91 g/mol
LogP6.84
Rot. Bonds10

About N-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide

N-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide (PubChem CID 59237064) has the molecular formula C46H43N9O5 and a molecular weight of 801.91 g/mol. Its IUPAC name is N-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide
PubChem CID59237064
Molecular FormulaC46H43N9O5
Molecular Weight801.91 g/mol
Exact Mass801.34
IUPAC NameN-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide
SMILESCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4ccc5nc([C@@H]6C[C@@H]7C[C@@H]7N6C(=O)[C@H](NC(C)=O)c6ccccc6)[nH]c5c4)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C46H43N9O5/c1-25(56)48-40(27-10-5-3-6-11-27)45(58)54-19-9-14-36(54)42-50-32-17-15-29(20-34(32)52-42)39-24-47-44(60-39)30-16-18-33-35(21-30)53-43(51-33)38-23-31-22-37(31)55(38)46(59)41(49-26(2)57)28-12-7-4-8-13-28/h3-8,10-13,15-18,20-21,24,31,36-38,40-41H,9,14,19,22-23H2,1-2H3,(H,48,56)(H,49,57)(H,50,52)(H,51,53)/t31-,36-,37-,38-,40+,41+/m0/s1
InChIKeyRYACVBALYBUAIJ-APLNZNCVSA-N
XLogP6.84
TPSA182.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.91
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide?
The IUPAC name of N-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide (CID 59237064) is N-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide.
What is the SMILES notation for N-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide?
The canonical SMILES for N-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide is CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4ccc5nc([C@@H]6C[C@@H]7C[C@@H]7N6C(=O)[C@H](NC(C)=O)c6ccccc6)[nH]c5c4)o3)cc2[nH]1)c1ccccc1.
What is the InChIKey of N-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide?
The InChIKey is RYACVBALYBUAIJ-APLNZNCVSA-N. The full InChI is InChI=1S/C46H43N9O5/c1-25(56)48-40(27-10-5-3-6-11-27)45(58)54-19-9-14-36(54)42-50-32-17-15-29(20-34(32)52-42)39-24-47-44(60-39)30-16-18-33-35(21-30)53-43(51-33)38-23-31-22-37(31)55(38)46(59)41(49-26(2)57)28-12-7-4-8-13-28/h3-8,10-13,15-18,20-21,24,31,36-38,40-41H,9,14,19,22-23H2,1-2H3,(H,48,56)(H,49,57)(H,50,52)(H,51,53)/t31-,36-,37-,38-,40+,41+/m0/s1.
What are the key properties of N-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide?
N-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide has a molecular weight of 801.91 g/mol, XLogP of 6.84, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[(2S)-2-[6-[2-[2-[(1S,3S,5S)-2-[(2R)-2-acetamido-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide is sourced from PubChem (CID 59237064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).