2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid

C29H41N7O7 — CID 18462910

About 2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid

2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid (PubChem CID 18462910) has the molecular formula C29H41N7O7 and a molecular weight of 599.69 g/mol. Its IUPAC name is 2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid
• PubChem CID: 18462910
• Molecular Formula: C29H41N7O7
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.31
• IUPAC Name: 2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid
• SMILES: [H]/N=C(\N)N1CC=C(CC(NC(=O)C(N)C(C)O)C(=O)NCCCCC(=O)NC(Cc2oc3ccccc3c2C)C(=O)O)C1
• InChI: InChI=1S/C29H41N7O7/c1-16-19-7-3-4-8-22(19)43-23(16)14-21(28(41)42)34-24(38)9-5-6-11-33-26(39)20(35-27(40)25(30)17(2)37)13-18-10-12-36(15-18)29(31)32/h3-4,7-8,10,17,20-21,25,37H,5-6,9,11-15,30H2,1-2H3,(H3,31,32)(H,33,39)(H,34,38)(H,35,40)(H,41,42)
• InChIKey: SWAUMYLSRKOLIO-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 237.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid?

The IUPAC name of 2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid (CID 18462910) is 2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid.

What is the SMILES notation for 2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid?

The canonical SMILES for 2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid is [H]/N=C(\N)N1CC=C(CC(NC(=O)C(N)C(C)O)C(=O)NCCCCC(=O)NC(Cc2oc3ccccc3c2C)C(=O)O)C1.

What is the InChIKey of 2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid?

The InChIKey is SWAUMYLSRKOLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O7/c1-16-19-7-3-4-8-22(19)43-23(16)14-21(28(41)42)34-24(38)9-5-6-11-33-26(39)20(35-27(40)25(30)17(2)37)13-18-10-12-36(15-18)29(31)32/h3-4,7-8,10,17,20-21,25,37H,5-6,9,11-15,30H2,1-2H3,(H3,31,32)(H,33,39)(H,34,38)(H,35,40)(H,41,42).

What are the key properties of 2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid?

2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid has a molecular weight of 599.69 g/mol, XLogP of -0.14, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-(3-methyl-1-benzofuran-2-yl)propanoic acid is sourced from PubChem (CID 18462910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).