cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C31H36N4O8 — CID 171670649

IUPACcis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cc(C[C@@H]2CCC[C@H]2NCc2nc3ccccc3n2Cc2ccccc2)on1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H28N4O.C6H8O7/c1-18-14-21(30-28-18)15-20-10-7-12-22(20)26-16-25-27-23-11-5-6-13-24(23)29(25)17-19-8-3-2-4-9-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-6,8-9,11,13-14,20,22,26H,7,10,12,15-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t20-,22+;/m0./s1
InChIKeyLBQXFLYBYVDFFM-IKGOIYPNSA-N
MW592.65 g/mol
LogP3.63
Rot. Bonds12

About cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670649) has the molecular formula C31H36N4O8 and a molecular weight of 592.65 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670649
Molecular FormulaC31H36N4O8
Molecular Weight592.65 g/mol
Exact Mass592.25
IUPAC Namecis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cc(C[C@@H]2CCC[C@H]2NCc2nc3ccccc3n2Cc2ccccc2)on1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H28N4O.C6H8O7/c1-18-14-21(30-28-18)15-20-10-7-12-22(20)26-16-25-27-23-11-5-6-13-24(23)29(25)17-19-8-3-2-4-9-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-6,8-9,11,13-14,20,22,26H,7,10,12,15-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t20-,22+;/m0./s1
InChIKeyLBQXFLYBYVDFFM-IKGOIYPNSA-N
XLogP3.63
TPSA188.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

cis-(1R,2S)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670659
2-hydroxypropane-1,2,3-tricarboxylic acid;(3S,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)oxolan-3-amine
CID 171670665
cis-(1R,2S)-N-[(4-ethoxyphenyl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine
CID 92593850
3-[(1-benzylbenzimidazol-2-yl)methyl]-5-methyl-1,2-oxazole
CID 71426136
N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide
CID 16968441
trans-(1S,2S)-2-benzyl-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
CID 99834724
trans-(1R,2R)-2-benzyl-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
CID 99834721
ethyl 1-[(1-benzylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084341
N-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide
CID 16970622
2-[4-[(2-propylbenzimidazol-1-yl)methyl]phenyl]cyclopentane-1-carboxylic acid
CID 15284923
3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-ethylpentanoic acid
CID 14953080
3-methyl-5-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,2-oxazole
CID 43034146

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670649) is cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1cc(C[C@@H]2CCC[C@H]2NCc2nc3ccccc3n2Cc2ccccc2)on1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is LBQXFLYBYVDFFM-IKGOIYPNSA-N. The full InChI is InChI=1S/C25H28N4O.C6H8O7/c1-18-14-21(30-28-18)15-20-10-7-12-22(20)26-16-25-27-23-11-5-6-13-24(23)29(25)17-19-8-3-2-4-9-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-6,8-9,11,13-14,20,22,26H,7,10,12,15-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t20-,22+;/m0./s1.
What are the key properties of cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 592.65 g/mol, XLogP of 3.63, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(1-benzylbenzimidazol-2-yl)methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).