2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid

C24H39N7O6 — CID 70303765

About 2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid

2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid (PubChem CID 70303765) has the molecular formula C24H39N7O6 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid
• PubChem CID: 70303765
• Molecular Formula: C24H39N7O6
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.30
• IUPAC Name: 2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid
• SMILES: [H]/N=C(\N)C1NCC=C1CC(NC(=O)C(N)C(C)O)C(=O)NCCCC(=O)NC(CC1=CCCC1)C(=O)O
• InChI: InChI=1S/C24H39N7O6/c1-13(32)19(25)23(35)31-16(12-15-8-10-28-20(15)21(26)27)22(34)29-9-4-7-18(33)30-17(24(36)37)11-14-5-2-3-6-14/h5,8,13,16-17,19-20,28,32H,2-4,6-7,9-12,25H2,1H3,(H3,26,27)(H,29,34)(H,30,33)(H,31,35)(H,36,37)
• InChIKey: CAPIZRTXEJWAFO-UHFFFAOYSA-N
• XLogP: -1.63
• TPSA: 232.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	9
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-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid?

The IUPAC name of 2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid (CID 70303765) is 2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid.

What is the SMILES notation for 2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid?

The canonical SMILES for 2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid is [H]/N=C(\N)C1NCC=C1CC(NC(=O)C(N)C(C)O)C(=O)NCCCC(=O)NC(CC1=CCCC1)C(=O)O.

What is the InChIKey of 2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid?

The InChIKey is CAPIZRTXEJWAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O6/c1-13(32)19(25)23(35)31-16(12-15-8-10-28-20(15)21(26)27)22(34)29-9-4-7-18(33)30-17(24(36)37)11-14-5-2-3-6-14/h5,8,13,16-17,19-20,28,32H,2-4,6-7,9-12,25H2,1H3,(H3,26,27)(H,29,34)(H,30,33)(H,31,35)(H,36,37).

What are the key properties of 2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid?

2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid has a molecular weight of 521.62 g/mol, XLogP of -1.63, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid is sourced from PubChem (CID 70303765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).