4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline

C62H61N13O10 — CID 157052176

About 4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline

4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline (PubChem CID 157052176) has the molecular formula C62H61N13O10 and a molecular weight of 1148.25 g/mol. Its IUPAC name is 4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline.

Molecular Properties

• Compound Name: 4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
• PubChem CID: 157052176
• Molecular Formula: C62H61N13O10
• Molecular Weight: 1148.25 g/mol
• Exact Mass: 1147.47
• IUPAC Name: 4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
• SMILES: Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc([N+](=O)[O-])cc1N.O=C(Cc1ccc(-c2nc3ccc(CC(=O)[C@@H]4CCCN4C(=O)C4CCC4)cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)c1cccnc1
• InChI: InChI=1S/C36H37N5O4.C13H10N4O2.C7H7NO2.C6H7N3O2/c42-32(30-8-4-18-41(30)36(45)27-7-2-16-37-22-27)20-23-10-13-25(14-11-23)34-38-28-15-12-24(19-29(28)39-34)21-33(43)31-9-3-17-40(31)35(44)26-5-1-6-26;14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13;8-6-3-1-5(2-4-6)7(9)10;7-5-2-1-4(9(10)11)3-6(5)8/h2,7,10-16,19,22,26,30-31H,1,3-6,8-9,17-18,20-21H2,(H,38,39);1-7H,14H2,(H,15,16);1-4H,8H2,(H,9,10);1-3H,7-8H2/t30-,31-;;;/m0.../s1
• InChIKey: AAIKPACIVVJHEC-GIHRPWDCSA-N
• XLogP: 9.39
• TPSA: 372.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.25
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline?

The IUPAC name of 4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline (CID 157052176) is 4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline.

What is the SMILES notation for 4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline?

The canonical SMILES for 4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline is Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc([N+](=O)[O-])cc1N.O=C(Cc1ccc(-c2nc3ccc(CC(=O)[C@@H]4CCCN4C(=O)C4CCC4)cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)c1cccnc1.

What is the InChIKey of 4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline?

The InChIKey is AAIKPACIVVJHEC-GIHRPWDCSA-N. The full InChI is InChI=1S/C36H37N5O4.C13H10N4O2.C7H7NO2.C6H7N3O2/c42-32(30-8-4-18-41(30)36(45)27-7-2-16-37-22-27)20-23-10-13-25(14-11-23)34-38-28-15-12-24(19-29(28)39-34)21-33(43)31-9-3-17-40(31)35(44)26-5-1-6-26;14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13;8-6-3-1-5(2-4-6)7(9)10;7-5-2-1-4(9(10)11)3-6(5)8/h2,7,10-16,19,22,26,30-31H,1,3-6,8-9,17-18,20-21H2,(H,38,39);1-7H,14H2,(H,15,16);1-4H,8H2,(H,9,10);1-3H,7-8H2/t30-,31-;;;/m0.../s1.

What are the key properties of 4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline?

4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline has a molecular weight of 1148.25 g/mol, XLogP of 9.39, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobenzoic acid;2-[4-[6-[2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-2-oxoethyl]-1H-benzimidazol-2-yl]phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 157052176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).