2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C24H37N5O7 — CID 18750924

About 2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18750924) has the molecular formula C24H37N5O7 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18750924
• Molecular Formula: C24H37N5O7
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.27
• IUPAC Name: 2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(O)C(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C24H37N5O7/c1-14(30)20(26)23(34)29-12-4-6-19(29)22(33)27-17(5-2-3-11-25)21(32)28-18(24(35)36)13-15-7-9-16(31)10-8-15/h7-10,14,17-20,30-31H,2-6,11-13,25-26H2,1H3,(H,27,33)(H,28,32)(H,35,36)
• InChIKey: LAIZZZNFIMRWOV-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 208.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18750924) is 2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(O)C(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is LAIZZZNFIMRWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O7/c1-14(30)20(26)23(34)29-12-4-6-19(29)22(33)27-17(5-2-3-11-25)21(32)28-18(24(35)36)13-15-7-9-16(31)10-8-15/h7-10,14,17-20,30-31H,2-6,11-13,25-26H2,1H3,(H,27,33)(H,28,32)(H,35,36).

What are the key properties of 2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 507.59 g/mol, XLogP of -1.18, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18750924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).