2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C36H50ClN5O9 — CID 163085607

About 2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 163085607) has the molecular formula C36H50ClN5O9 and a molecular weight of 732.28 g/mol. Its IUPAC name is 2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 163085607
• Molecular Formula: C36H50ClN5O9
• Molecular Weight: 732.28 g/mol
• Exact Mass: 731.33
• IUPAC Name: 2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(NC(=O)C(O)C(N)CCCCCCCCl)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C36H50ClN5O9/c1-22(39-34(48)31(45)27(38)8-5-3-2-4-6-18-37)35(49)42-19-7-9-30(42)33(47)40-28(20-23-10-14-25(43)15-11-23)32(46)41-29(36(50)51)21-24-12-16-26(44)17-13-24/h10-17,22,27-31,43-45H,2-9,18-21,38H2,1H3,(H,39,48)(H,40,47)(H,41,46)(H,50,51)
• InChIKey: XWZAKNSJDTWNRF-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 231.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.28
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 163085607) is 2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(NC(=O)C(O)C(N)CCCCCCCCl)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is XWZAKNSJDTWNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50ClN5O9/c1-22(39-34(48)31(45)27(38)8-5-3-2-4-6-18-37)35(49)42-19-7-9-30(42)33(47)40-28(20-23-10-14-25(43)15-11-23)32(46)41-29(36(50)51)21-24-12-16-26(44)17-13-24/h10-17,22,27-31,43-45H,2-9,18-21,38H2,1H3,(H,39,48)(H,40,47)(H,41,46)(H,50,51).

What are the key properties of 2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 732.28 g/mol, XLogP of 1.70, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 163085607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).