2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid

C27H37N7O7 — CID 70319269

About 2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid

2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid (PubChem CID 70319269) has the molecular formula C27H37N7O7 and a molecular weight of 571.64 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid
• PubChem CID: 70319269
• Molecular Formula: C27H37N7O7
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.28
• IUPAC Name: 2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid
• SMILES: [H]/N=C(\N)C1NCC=C1CC(N)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(Cc1oc2cccc(C)c2c1C)C(=O)O
• InChI: InChI=1S/C27H37N7O7/c1-12-5-4-6-19-21(12)13(2)20(41-19)10-17(27(39)40)33-24(36)14(3)32-26(38)18(11-35)34-25(37)16(28)9-15-7-8-31-22(15)23(29)30/h4-7,14,16-18,22,31,35H,8-11,28H2,1-3H3,(H3,29,30)(H,32,38)(H,33,36)(H,34,37)(H,39,40)
• InChIKey: DTQSYUUARGEPDS-UHFFFAOYSA-N
• XLogP: -1.31
• TPSA: 245.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid (CID 70319269) is 2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid.

What is the SMILES notation for 2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid?

The canonical SMILES for 2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid is [H]/N=C(\N)C1NCC=C1CC(N)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(Cc1oc2cccc(C)c2c1C)C(=O)O.

What is the InChIKey of 2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid?

The InChIKey is DTQSYUUARGEPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O7/c1-12-5-4-6-19-21(12)13(2)20(41-19)10-17(27(39)40)33-24(36)14(3)32-26(38)18(11-35)34-25(37)16(28)9-15-7-8-31-22(15)23(29)30/h4-7,14,16-18,22,31,35H,8-11,28H2,1-3H3,(H3,29,30)(H,32,38)(H,33,36)(H,34,37)(H,39,40).

What are the key properties of 2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid?

2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid has a molecular weight of 571.64 g/mol, XLogP of -1.31, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(3,4-dimethyl-1-benzofuran-2-yl)propanoic acid is sourced from PubChem (CID 70319269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).