3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C27H31N7O7 — CID 22993657

About 3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 22993657) has the molecular formula C27H31N7O7 and a molecular weight of 565.59 g/mol. Its IUPAC name is 3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 22993657
• Molecular Formula: C27H31N7O7
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.23
• IUPAC Name: 3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: CN1C(=O)N(CC(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)C(=O)C1CCCNc1nc2ccccc2[nH]1
• InChI: InChI=1S/C27H31N7O7/c1-33-21(12-7-13-28-25-30-18-10-5-6-11-19(18)31-25)23(36)34(27(33)40)15-22(35)29-14-20(24(37)38)32-26(39)41-16-17-8-3-2-4-9-17/h2-6,8-11,20-21H,7,12-16H2,1H3,(H,29,35)(H,32,39)(H,37,38)(H2,28,30,31)
• InChIKey: BJOFQEVNEMAKLF-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 186.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 22993657) is 3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is CN1C(=O)N(CC(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)C(=O)C1CCCNc1nc2ccccc2[nH]1.

What is the InChIKey of 3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is BJOFQEVNEMAKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O7/c1-33-21(12-7-13-28-25-30-18-10-5-6-11-19(18)31-25)23(36)34(27(33)40)15-22(35)29-14-20(24(37)38)32-26(39)41-16-17-8-3-2-4-9-17/h2-6,8-11,20-21H,7,12-16H2,1H3,(H,29,35)(H,32,39)(H,37,38)(H2,28,30,31).

What are the key properties of 3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 565.59 g/mol, XLogP of 1.51, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 22993657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).