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

C45H43N9O5 — CID 59236992

IUPACN-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-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]6CCCN6C(=O)[C@H](NC(C)=O)c6ccccc6)[nH]c5c4)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C45H43N9O5/c1-26(55)47-39(28-11-5-3-6-12-28)44(57)53-21-9-15-36(53)41-49-32-19-17-30(23-34(32)51-41)38-25-46-43(59-38)31-18-20-33-35(24-31)52-42(50-33)37-16-10-22-54(37)45(58)40(48-27(2)56)29-13-7-4-8-14-29/h3-8,11-14,17-20,23-25,36-37,39-40H,9-10,15-16,21-22H2,1-2H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/t36-,37-,39+,40+/m0/s1
InChIKeyMOFUJGMRTOBMLV-HTNZGVODSA-N
MW789.90 g/mol
LogP6.84
Rot. Bonds10

About N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-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-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide (PubChem CID 59236992) has the molecular formula C45H43N9O5 and a molecular weight of 789.90 g/mol. Its IUPAC name is N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-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-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide
PubChem CID59236992
Molecular FormulaC45H43N9O5
Molecular Weight789.90 g/mol
Exact Mass789.34
IUPAC NameN-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-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]6CCCN6C(=O)[C@H](NC(C)=O)c6ccccc6)[nH]c5c4)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C45H43N9O5/c1-26(55)47-39(28-11-5-3-6-12-28)44(57)53-21-9-15-36(53)41-49-32-19-17-30(23-34(32)51-41)38-25-46-43(59-38)31-18-20-33-35(24-31)52-42(50-33)37-16-10-22-54(37)45(58)40(48-27(2)56)29-13-7-4-8-14-29/h3-8,11-14,17-20,23-25,36-37,39-40H,9-10,15-16,21-22H2,1-2H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/t36-,37-,39+,40+/m0/s1
InChIKeyMOFUJGMRTOBMLV-HTNZGVODSA-N
XLogP6.84
TPSA182.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.90
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-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-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-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-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide (CID 59236992) is N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-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-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-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-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-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]6CCCN6C(=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-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-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 MOFUJGMRTOBMLV-HTNZGVODSA-N. The full InChI is InChI=1S/C45H43N9O5/c1-26(55)47-39(28-11-5-3-6-12-28)44(57)53-21-9-15-36(53)41-49-32-19-17-30(23-34(32)51-41)38-25-46-43(59-38)31-18-20-33-35(24-31)52-42(50-33)37-16-10-22-54(37)45(58)40(48-27(2)56)29-13-7-4-8-14-29/h3-8,11-14,17-20,23-25,36-37,39-40H,9-10,15-16,21-22H2,1-2H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/t36-,37-,39+,40+/m0/s1.
What are the key properties of N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-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-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-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 789.90 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-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-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 59236992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).