(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-sulfonic acid

C21H26F5N3O8S — CID 167433894

About (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-sulfonic acid

(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-sulfonic acid (PubChem CID 167433894) has the molecular formula C21H26F5N3O8S and a molecular weight of 577.52 g/mol. Its IUPAC name is (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-sulfonic acid.

Molecular Properties

• Compound Name: (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-sulfonic acid
• PubChem CID: 167433894
• Molecular Formula: C21H26F5N3O8S
• Molecular Weight: 577.52 g/mol
• Exact Mass: 577.15
• IUPAC Name: (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-sulfonic acid
• 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
• InChI: InChI=1S/C21H26F5N3O8S/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)/t9?,11-,12-,20?/m0/s1/i7D2
• InChIKey: GXLJFYGFZKFNQU-ORGWZKFWSA-N
• XLogP: 1.24
• TPSA: 171.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 (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-sulfonic acid?

The IUPAC name of (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-sulfonic acid (CID 167433894) is (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-sulfonic acid.

What is the SMILES notation for (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-sulfonic acid?

The canonical SMILES for (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-sulfonic acid 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.

What is the InChIKey of (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-sulfonic acid?

The InChIKey is GXLJFYGFZKFNQU-ORGWZKFWSA-N. The full InChI is InChI=1S/C21H26F5N3O8S/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)/t9?,11-,12-,20?/m0/s1/i7D2.

What are the key properties of (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-sulfonic acid?

(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-sulfonic acid has a molecular weight of 577.52 g/mol, XLogP of 1.24, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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-sulfonic acid is sourced from PubChem (CID 167433894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).