5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid

C26H30ClN5O3 — CID 175520857

IUPAC5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid
SMILES[H]/N=c1\occ(C)n1Cc1cccc2[nH]c(NC(C)(CCC(C)(C)C(=O)O)c3cccc(Cl)c3)nc12
InChIInChI=1S/C26H30ClN5O3/c1-16-15-35-23(28)32(16)14-17-7-5-10-20-21(17)30-24(29-20)31-26(4,12-11-25(2,3)22(33)34)18-8-6-9-19(27)13-18/h5-10,13,15,28H,11-12,14H2,1-4H3,(H,33,34)(H2,29,30,31)/b28-23-
InChIKeyNUUSCTBOOPONEC-NFFVHWSESA-N
MW496.01 g/mol
LogP5.67
Rot. Bonds9

About 5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid

5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid (PubChem CID 175520857) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid
PubChem CID175520857
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid
SMILES[H]/N=c1\occ(C)n1Cc1cccc2[nH]c(NC(C)(CCC(C)(C)C(=O)O)c3cccc(Cl)c3)nc12
InChIInChI=1S/C26H30ClN5O3/c1-16-15-35-23(28)32(16)14-17-7-5-10-20-21(17)30-24(29-20)31-26(4,12-11-25(2,3)22(33)34)18-8-6-9-19(27)13-18/h5-10,13,15,28H,11-12,14H2,1-4H3,(H,33,34)(H2,29,30,31)/b28-23-
InChIKeyNUUSCTBOOPONEC-NFFVHWSESA-N
XLogP5.67
TPSA119.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine
CID 170537574
2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 170537495
2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol
CID 170537511
[2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 170537572
3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea
CID 169080843
[2-[[2-amino-6-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 170537521
1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea
CID 174058314
[2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
CID 170537526
2-(3-chlorophenyl)-2-(methylamino)butanoic acid
CID 43753632
2-(3-chlorophenyl)-2-methylpropanoic acid
CID 15582644
methyl N-(4-ethyl-1H-benzimidazol-2-yl)carbamate
CID 69017528
2-(3-chlorophenyl)-2-methyl-N-(5-methyl-2H-triazol-4-yl)propanamide
CID 126828995

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid?
The IUPAC name of 5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid (CID 175520857) is 5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid?
The canonical SMILES for 5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid is [H]/N=c1\occ(C)n1Cc1cccc2[nH]c(NC(C)(CCC(C)(C)C(=O)O)c3cccc(Cl)c3)nc12.
What is the InChIKey of 5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid?
The InChIKey is NUUSCTBOOPONEC-NFFVHWSESA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-16-15-35-23(28)32(16)14-17-7-5-10-20-21(17)30-24(29-20)31-26(4,12-11-25(2,3)22(33)34)18-8-6-9-19(27)13-18/h5-10,13,15,28H,11-12,14H2,1-4H3,(H,33,34)(H2,29,30,31)/b28-23-.
What are the key properties of 5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid?
5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid has a molecular weight of 496.01 g/mol, XLogP of 5.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 175520857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).