2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone

C51H48N10O6 — CID 160551723

IUPAC2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone
SMILESC.Nc1ccc2nc(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.O=C(Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)c1cccnc1
InChIInChI=1S/C25H21N5O4.C25H23N5O2.CH4/c31-23(22-4-2-12-29(22)25(32)18-3-1-11-26-15-18)13-16-5-7-17(8-6-16)24-27-20-10-9-19(30(33)34)14-21(20)28-24;26-19-9-10-20-21(14-19)29-24(28-20)17-7-5-16(6-8-17)13-23(31)22-4-2-12-30(22)25(32)18-3-1-11-27-15-18;/h1,3,5-11,14-15,22H,2,4,12-13H2,(H,27,28);1,3,5-11,14-15,22H,2,4,12-13,26H2,(H,28,29);1H4/t2*22-;/m00./s1
InChIKeyQYDXRTYGNZUXCV-VRCDMBAWSA-N
MW897.01 g/mol
LogP8.21
Rot. Bonds11

About 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone

2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone (PubChem CID 160551723) has the molecular formula C51H48N10O6 and a molecular weight of 897.01 g/mol. Its IUPAC name is 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone
PubChem CID160551723
Molecular FormulaC51H48N10O6
Molecular Weight897.01 g/mol
Exact Mass896.38
IUPAC Name2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone
SMILESC.Nc1ccc2nc(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.O=C(Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)c1cccnc1
InChIInChI=1S/C25H21N5O4.C25H23N5O2.CH4/c31-23(22-4-2-12-29(22)25(32)18-3-1-11-26-15-18)13-16-5-7-17(8-6-16)24-27-20-10-9-19(30(33)34)14-21(20)28-24;26-19-9-10-20-21(14-19)29-24(28-20)17-7-5-16(6-8-17)13-23(31)22-4-2-12-30(22)25(32)18-3-1-11-27-15-18;/h1,3,5-11,14-15,22H,2,4,12-13H2,(H,27,28);1,3,5-11,14-15,22H,2,4,12-13,26H2,(H,28,29);1H4/t2*22-;/m00./s1
InChIKeyQYDXRTYGNZUXCV-VRCDMBAWSA-N
XLogP8.21
TPSA227.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.01
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 73293546
(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridyl]-3H-benzimidazol-5-yl]pyrrolidine-2-carboxamide
CID 71588205
N-(3-aminopropyl)-N-(1H-benzimidazol-2-ylmethyl)-4-[2-(benzylamino)ethyl]benzamide;N-(1H-benzimidazol-2-ylmethyl)-4-[(benzylamino)methyl]-N-methylbenzamide;4-N-(1H-benzimidazol-2-ylmethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide;N-benzyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzamide;N,N-dibenzyl-4-[(pyrimidin-2-ylamino)methyl]benzamide;N,N-dibenzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzamide
CID 157116976
N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride
CID 157671597
4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]pyrazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
CID 167508345
4-[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]-2,2-difluoropropyl]triazol-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
CID 167508426
N-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole
CID 167643800
(8aR)-2-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 176352958
2-hydroxy-1-[(2R)-2-methyl-4-[2-[4-[2-(trifluoromethyl)-4-[2-[(2R)-4-[2-[4-[2-(trifluoromethyl)benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-2-yl]ethyl]benzoyl]-1H-pyrrol-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanone
CID 177019635
N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1H-indol-3-yl)-2-[1-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-2-phenylethyl]-1H-imidazole-5-carboxamide
CID 44212394
N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[2-(1H-indol-3-yl)-1-(pyrrolidine-2-carbonylamino)ethyl]-4-phenyl-1H-imidazole-5-carboxamide
CID 44212396
[2-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]-[6-(1H-benzimidazol-2-yl)-3-pyridinyl]methanone
CID 169324371

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone (CID 160551723) is 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone is C.Nc1ccc2nc(-c3ccc(CC(=O)[C@@H]4CCCN4C(=O)c4cccnc4)cc3)[nH]c2c1.O=C(Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)c1cccnc1.
What is the InChIKey of 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone?
The InChIKey is QYDXRTYGNZUXCV-VRCDMBAWSA-N. The full InChI is InChI=1S/C25H21N5O4.C25H23N5O2.CH4/c31-23(22-4-2-12-29(22)25(32)18-3-1-11-26-15-18)13-16-5-7-17(8-6-16)24-27-20-10-9-19(30(33)34)14-21(20)28-24;26-19-9-10-20-21(14-19)29-24(28-20)17-7-5-16(6-8-17)13-23(31)22-4-2-12-30(22)25(32)18-3-1-11-27-15-18;/h1,3,5-11,14-15,22H,2,4,12-13H2,(H,27,28);1,3,5-11,14-15,22H,2,4,12-13,26H2,(H,28,29);1H4/t2*22-;/m00./s1.
What are the key properties of 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone?
2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone has a molecular weight of 897.01 g/mol, XLogP of 8.21, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;methane;2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 160551723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).