4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid

C49H45ClN6O7 — CID 143893754

IUPAC4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid
SMILESCC.C[C@H](NC(=O)c1cccn1Cc1coc(-c2ccccc2)n1)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(CNC(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21N3O4.C23H18ClN3O3.C2H6/c1-16(17-9-11-19(12-10-17)24(29)30)25-22(28)21-8-5-13-27(21)14-20-15-31-23(26-20)18-6-3-2-4-7-18;24-18-11-7-16(8-12-18)14-27-20-4-2-1-3-19(20)26-21(27)22(28)25-13-15-5-9-17(10-6-15)23(29)30;1-2/h2-13,15-16H,14H2,1H3,(H,25,28)(H,29,30);1-12H,13-14H2,(H,25,28)(H,29,30);1-2H3/t16-;;/m0../s1
InChIKeyQXXISXGKEHQDGR-SQKCAUCHSA-N
MW865.39 g/mol
LogP9.77
Rot. Bonds13

About 4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid

4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 143893754) has the molecular formula C49H45ClN6O7 and a molecular weight of 865.39 g/mol. Its IUPAC name is 4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID143893754
Molecular FormulaC49H45ClN6O7
Molecular Weight865.39 g/mol
Exact Mass864.30
IUPAC Name4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid
SMILESCC.C[C@H](NC(=O)c1cccn1Cc1coc(-c2ccccc2)n1)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(CNC(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21N3O4.C23H18ClN3O3.C2H6/c1-16(17-9-11-19(12-10-17)24(29)30)25-22(28)21-8-5-13-27(21)14-20-15-31-23(26-20)18-6-3-2-4-7-18;24-18-11-7-16(8-12-18)14-27-20-4-2-1-3-19(20)26-21(27)22(28)25-13-15-5-9-17(10-6-15)23(29)30;1-2/h2-13,15-16H,14H2,1H3,(H,25,28)(H,29,30);1-12H,13-14H2,(H,25,28)(H,29,30);1-2H3/t16-;;/m0../s1
InChIKeyQXXISXGKEHQDGR-SQKCAUCHSA-N
XLogP9.77
TPSA181.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.39
LogP ≤ 59.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid (CID 143893754) is 4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid is CC.C[C@H](NC(=O)c1cccn1Cc1coc(-c2ccccc2)n1)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(CNC(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is QXXISXGKEHQDGR-SQKCAUCHSA-N. The full InChI is InChI=1S/C24H21N3O4.C23H18ClN3O3.C2H6/c1-16(17-9-11-19(12-10-17)24(29)30)25-22(28)21-8-5-13-27(21)14-20-15-31-23(26-20)18-6-3-2-4-7-18;24-18-11-7-16(8-12-18)14-27-20-4-2-1-3-19(20)26-21(27)22(28)25-13-15-5-9-17(10-6-15)23(29)30;1-2/h2-13,15-16H,14H2,1H3,(H,25,28)(H,29,30);1-12H,13-14H2,(H,25,28)(H,29,30);1-2H3/t16-;;/m0../s1.
What are the key properties of 4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid?
4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 865.39 g/mol, XLogP of 9.77, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]amino]methyl]benzoic acid;ethane;4-[(1S)-1-[[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrole-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 143893754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).