N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide

C45H45N9O4 — CID 67530694

IUPACN-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-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(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)nc45)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C45H45N9O4/c1-27(55)47-38(28-13-6-4-7-14-28)44(56)53-23-11-19-35(53)41-48-32-22-21-30(25-34(32)50-41)37-26-46-43(58-37)31-17-10-18-33-39(31)51-42(49-33)36-20-12-24-54(36)45(57)40(52(2)3)29-15-8-5-9-16-29/h4-10,13-18,21-22,25-26,35-36,38,40H,11-12,19-20,23-24H2,1-3H3,(H,47,55)(H,48,50)(H,49,51)/t35-,36-,38-,40+/m0/s1
InChIKeyRTIPTZWDKIVTKJ-VCZPCNJUSA-N
MW775.91 g/mol
LogP7.27
Rot. Bonds10

About N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide

N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide (PubChem CID 67530694) has the molecular formula C45H45N9O4 and a molecular weight of 775.91 g/mol. Its IUPAC name is N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide
PubChem CID67530694
Molecular FormulaC45H45N9O4
Molecular Weight775.91 g/mol
Exact Mass775.36
IUPAC NameN-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-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(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)nc45)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C45H45N9O4/c1-27(55)47-38(28-13-6-4-7-14-28)44(56)53-23-11-19-35(53)41-48-32-22-21-30(25-34(32)50-41)37-26-46-43(58-37)31-17-10-18-33-39(31)51-42(49-33)36-20-12-24-54(36)45(57)40(52(2)3)29-15-8-5-9-16-29/h4-10,13-18,21-22,25-26,35-36,38,40H,11-12,19-20,23-24H2,1-3H3,(H,47,55)(H,48,50)(H,49,51)/t35-,36-,38-,40+/m0/s1
InChIKeyRTIPTZWDKIVTKJ-VCZPCNJUSA-N
XLogP7.27
TPSA156.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.91
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide with MolForge

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Related Compounds

(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 46893268
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[3-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 58384795
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[3,2-b]quinoxalin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127043805
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 59237076
N-(1H-benzimidazol-2-ylmethyl)-2-[2-(1,3-oxazol-2-yl)indol-1-yl]acetamide
CID 121272655
N-(1H-benzimidazol-2-ylmethyl)-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide
CID 137657779
US11053243, Example 213
CID 67949560
2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide
CID 164609671
US10035777, Example 5
CID 118864403
US10035777, Example 102
CID 118864454
US10035777, Example 103
CID 118864481
US10035777, Example 65
CID 118880515

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide?
The IUPAC name of N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide (CID 67530694) is N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-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-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide?
The canonical SMILES for N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-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(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C)nc45)o3)cc2[nH]1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide?
The InChIKey is RTIPTZWDKIVTKJ-VCZPCNJUSA-N. The full InChI is InChI=1S/C45H45N9O4/c1-27(55)47-38(28-13-6-4-7-14-28)44(56)53-23-11-19-35(53)41-48-32-22-21-30(25-34(32)50-41)37-26-46-43(58-37)31-17-10-18-33-39(31)51-42(49-33)36-20-12-24-54(36)45(57)40(52(2)3)29-15-8-5-9-16-29/h4-10,13-18,21-22,25-26,35-36,38,40H,11-12,19-20,23-24H2,1-3H3,(H,47,55)(H,48,50)(H,49,51)/t35-,36-,38-,40+/m0/s1.
What are the key properties of N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide?
N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide has a molecular weight of 775.91 g/mol, XLogP of 7.27, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide is sourced from PubChem (CID 67530694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).