(2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

C25H45N4O8P — CID 88617880

About (2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 88617880) has the molecular formula C25H45N4O8P and a molecular weight of 560.63 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 88617880
• Molecular Formula: C25H45N4O8P
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.30
• IUPAC Name: (2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCC(CP(=O)(O)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C1CCC1
• InChI: InChI=1S/C25H45N4O8P/c1-3-4-11-19(27-23(31)20(12-5-6-14-26)28-22(30)18-9-7-10-18)16-38(35,36)37-17(2)24(32)29-15-8-13-21(29)25(33)34/h17-21H,3-16,26H2,1-2H3,(H,27,31)(H,28,30)(H,33,34)(H,35,36)/t17-,19?,20-,21-/m0/s1
• InChIKey: WEMQXEYSBGWEMF-QOKQSESGSA-N
• XLogP: 1.74
• TPSA: 188.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (CID 88617880) is (2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is CCCCC(CP(=O)(O)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C1CCC1.

What is the InChIKey of (2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is WEMQXEYSBGWEMF-QOKQSESGSA-N. The full InChI is InChI=1S/C25H45N4O8P/c1-3-4-11-19(27-23(31)20(12-5-6-14-26)28-22(30)18-9-7-10-18)16-38(35,36)37-17(2)24(32)29-15-8-13-21(29)25(33)34/h17-21H,3-16,26H2,1-2H3,(H,27,31)(H,28,30)(H,33,34)(H,35,36)/t17-,19?,20-,21-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 560.63 g/mol, XLogP of 1.74, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88617880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).