sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate

C21H25F5N3NaO8S — CID 167433893

About sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate

sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate (PubChem CID 167433893) has the molecular formula C21H25F5N3NaO8S and a molecular weight of 599.50 g/mol. Its IUPAC name is sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate
• PubChem CID: 167433893
• Molecular Formula: C21H25F5N3NaO8S
• Molecular Weight: 599.50 g/mol
• Exact Mass: 599.13
• IUPAC Name: sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate
• SMILES: [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-])c1c(F)c(F)c(F)c(F)c1F.[Na+]
• InChI: InChI=1S/C21H26F5N3O8S.Na/c1-8(2)5-11(29-21(33)37-7-10-13(22)15(24)17(26)16(25)14(10)23)19(31)28-12(20(32)38(34,35)36)6-9-3-4-27-18(9)30;/h8-9,11-12,20,32H,3-7H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36);/q;+1/p-1/t9?,11-,12-,20?;/m0./s1/i7D2
• InChIKey: HMAOOALYSVQGEX-FPFOXKODSA-M
• XLogP: -2.10
• TPSA: 173.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.50
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate?

The IUPAC name of sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate (CID 167433893) is sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate.

What is the SMILES notation for sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate?

The canonical SMILES for sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate is [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-])c1c(F)c(F)c(F)c(F)c1F.[Na+].

What is the InChIKey of sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate?

The InChIKey is HMAOOALYSVQGEX-FPFOXKODSA-M. The full InChI is InChI=1S/C21H26F5N3O8S.Na/c1-8(2)5-11(29-21(33)37-7-10-13(22)15(24)17(26)16(25)14(10)23)19(31)28-12(20(32)38(34,35)36)6-9-3-4-27-18(9)30;/h8-9,11-12,20,32H,3-7H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36);/q;+1/p-1/t9?,11-,12-,20?;/m0./s1/i7D2;.

What are the key properties of sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate?

sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate has a molecular weight of 599.50 g/mol, XLogP of -2.10, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S)-2-[[(2S)-2-[[dideuterio-(2,3,4,5,6-pentafluorophenyl)methoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate is sourced from PubChem (CID 167433893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).