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

C25H39N7O8 — CID 18462977

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

2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-[5-(hydroxymethyl)furan-2-yl]propanoic acid (PubChem CID 18462977) has the molecular formula C25H39N7O8 and a molecular weight of 565.63 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-[5-(hydroxymethyl)furan-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-[5-(hydroxymethyl)furan-2-yl]propanoic acid
• PubChem CID: 18462977
• Molecular Formula: C25H39N7O8
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.29
• IUPAC Name: 2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-[5-(hydroxymethyl)furan-2-yl]propanoic acid
• SMILES: [H]/N=C(\N)N1CC=C(CC(NC(=O)C(N)C(C)O)C(=O)NCCCCC(=O)NC(Cc2ccc(CO)o2)C(=O)O)C1
• InChI: InChI=1S/C25H39N7O8/c1-14(34)21(26)23(37)31-18(10-15-7-9-32(12-15)25(27)28)22(36)29-8-3-2-4-20(35)30-19(24(38)39)11-16-5-6-17(13-33)40-16/h5-7,14,18-19,21,33-34H,2-4,8-13,26H2,1H3,(H3,27,28)(H,29,36)(H,30,35)(H,31,37)(H,38,39)
• InChIKey: UUYOKPOEOIIYOI-UHFFFAOYSA-N
• XLogP: -2.11
• TPSA: 257.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-[5-(hydroxymethyl)furan-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-[5-(hydroxymethyl)furan-2-yl]propanoic acid (CID 18462977) is 2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-[5-(hydroxymethyl)furan-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-[5-(hydroxymethyl)furan-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-[5-(hydroxymethyl)furan-2-yl]propanoic acid is [H]/N=C(\N)N1CC=C(CC(NC(=O)C(N)C(C)O)C(=O)NCCCCC(=O)NC(Cc2ccc(CO)o2)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-[5-(hydroxymethyl)furan-2-yl]propanoic acid?

The InChIKey is UUYOKPOEOIIYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7O8/c1-14(34)21(26)23(37)31-18(10-15-7-9-32(12-15)25(27)28)22(36)29-8-3-2-4-20(35)30-19(24(38)39)11-16-5-6-17(13-33)40-16/h5-7,14,18-19,21,33-34H,2-4,8-13,26H2,1H3,(H3,27,28)(H,29,36)(H,30,35)(H,31,37)(H,38,39).

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-[5-(hydroxymethyl)furan-2-yl]propanoic acid?

2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-[5-(hydroxymethyl)furan-2-yl]propanoic acid has a molecular weight of 565.63 g/mol, XLogP of -2.11, 16 rotatable bonds, 9 hydrogen bond donors, and 9 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-[5-(hydroxymethyl)furan-2-yl]propanoic acid is sourced from PubChem (CID 18462977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).