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

C23H35N5O7 — CID 19954668

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

2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 19954668) has the molecular formula C23H35N5O7 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19954668
• Molecular Formula: C23H35N5O7
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.25
• IUPAC Name: 2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
• SMILES: NCCCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C23H35N5O7/c24-10-2-1-4-17(26-20(31)16(25)12-14-6-8-15(30)9-7-14)22(33)28-11-3-5-19(28)21(32)27-18(13-29)23(34)35/h6-9,16-19,29-30H,1-5,10-13,24-25H2,(H,26,31)(H,27,32)(H,34,35)
• InChIKey: TUDGGNLSYGJPDW-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 208.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	-1.57
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-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 19954668) is 2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is NCCCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O.

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

The InChIKey is TUDGGNLSYGJPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O7/c24-10-2-1-4-17(26-20(31)16(25)12-14-6-8-15(30)9-7-14)22(33)28-11-3-5-19(28)21(32)27-18(13-29)23(34)35/h6-9,16-19,29-30H,1-5,10-13,24-25H2,(H,26,31)(H,27,32)(H,34,35).

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

2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 493.56 g/mol, XLogP of -1.57, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19954668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).