(2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C27H40F3N3O9P+ — CID 57228912

About (2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57228912) has the molecular formula C27H40F3N3O9P+ and a molecular weight of 638.60 g/mol. Its IUPAC name is (2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
• PubChem CID: 57228912
• Molecular Formula: C27H40F3N3O9P+
• Molecular Weight: 638.60 g/mol
• Exact Mass: 638.24
• IUPAC Name: (2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
• SMILES: CCCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(O)OC(CCCCNC(=O)C(F)(F)F)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
• InChI: InChI=1S/C27H39F3N3O9P/c1-3-4-15-22(32-25(36)41-18-20-12-6-5-7-13-20)43(39,40)42-21(14-8-9-16-31-24(35)27(28,29)30)23(34)33(26(37)38)17-10-11-19(33)2/h5-7,12-13,19,21-22H,3-4,8-11,14-18H2,1-2H3,(H3-,31,32,35,36,37,38,39,40)/p+1/t19-,21?,22+,33?/m1/s1
• InChIKey: DOHQVWDQRMYULB-NDOWFLNFSA-O
• XLogP: 5.05
• TPSA: 168.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.60
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?

The IUPAC name of (2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57228912) is (2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

What is the SMILES notation for (2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?

The canonical SMILES for (2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CCCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(O)OC(CCCCNC(=O)C(F)(F)F)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.

What is the InChIKey of (2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?

The InChIKey is DOHQVWDQRMYULB-NDOWFLNFSA-O. The full InChI is InChI=1S/C27H39F3N3O9P/c1-3-4-15-22(32-25(36)41-18-20-12-6-5-7-13-20)43(39,40)42-21(14-8-9-16-31-24(35)27(28,29)30)23(34)33(26(37)38)17-10-11-19(33)2/h5-7,12-13,19,21-22H,3-4,8-11,14-18H2,1-2H3,(H3-,31,32,35,36,37,38,39,40)/p+1/t19-,21?,22+,33?/m1/s1.

What are the key properties of (2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?

(2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 638.60 g/mol, XLogP of 5.05, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[hydroxy-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]phosphoryl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57228912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).