3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid

C94H99N17O22 — CID 91350174

About 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid

3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid (PubChem CID 91350174) has the molecular formula C94H99N17O22 and a molecular weight of 1818.92 g/mol. Its IUPAC name is 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
• PubChem CID: 91350174
• Molecular Formula: C94H99N17O22
• Molecular Weight: 1818.92 g/mol
• Exact Mass: 1817.72
• IUPAC Name: 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
• SMILES: CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccccc2)cc1)C(=O)O.CCOC(=O)CCC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.O=C(O)CNC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1
• InChI: InChI=1S/C33H35N5O8.C31H34N6O6.C30H30N6O8/c1-2-45-30(40)17-16-29(39)38(20-28-35-25-10-6-7-11-26(25)36-28)19-22-12-14-24(15-13-22)31(41)34-18-27(32(42)43)37-33(44)46-21-23-8-4-3-5-9-23;1-2-3-17-43-31(42)36-26(29(39)40)18-32-28(38)22-15-13-21(14-16-22)19-37(30(41)33-23-9-5-4-6-10-23)20-27-34-24-11-7-8-12-25(24)35-27;37-26(38)15-32-29(42)36(17-25-33-22-8-4-5-9-23(22)34-25)16-19-10-12-21(13-11-19)27(39)31-14-24(28(40)41)35-30(43)44-18-20-6-2-1-3-7-20/h3-15,27H,2,16-21H2,1H3,(H,34,41)(H,35,36)(H,37,44)(H,42,43);4-16,26H,2-3,17-20H2,1H3,(H,32,38)(H,33,41)(H,34,35)(H,36,42)(H,39,40);1-13,24H,14-18H2,(H,31,39)(H,32,42)(H,33,34)(H,35,43)(H,37,38)(H,40,41)
• InChIKey: GKNOBJBLDBEBLN-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 548.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 41
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1818.92
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid (CID 91350174) is 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid is CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccccc2)cc1)C(=O)O.CCOC(=O)CCC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.O=C(O)CNC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.

What is the InChIKey of 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?

The InChIKey is GKNOBJBLDBEBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O8.C31H34N6O6.C30H30N6O8/c1-2-45-30(40)17-16-29(39)38(20-28-35-25-10-6-7-11-26(25)36-28)19-22-12-14-24(15-13-22)31(41)34-18-27(32(42)43)37-33(44)46-21-23-8-4-3-5-9-23;1-2-3-17-43-31(42)36-26(29(39)40)18-32-28(38)22-15-13-21(14-16-22)19-37(30(41)33-23-9-5-4-6-10-23)20-27-34-24-11-7-8-12-25(24)35-27;37-26(38)15-32-29(42)36(17-25-33-22-8-4-5-9-23(22)34-25)16-19-10-12-21(13-11-19)27(39)31-14-24(28(40)41)35-30(43)44-18-20-6-2-1-3-7-20/h3-15,27H,2,16-21H2,1H3,(H,34,41)(H,35,36)(H,37,44)(H,42,43);4-16,26H,2-3,17-20H2,1H3,(H,32,38)(H,33,41)(H,34,35)(H,36,42)(H,39,40);1-13,24H,14-18H2,(H,31,39)(H,32,42)(H,33,34)(H,35,43)(H,37,38)(H,40,41).

What are the key properties of 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?

3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid has a molecular weight of 1818.92 g/mol, XLogP of 10.52, 41 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid is sourced from PubChem (CID 91350174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).