sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

C26H43N4NaO8S — CID 169291137

About sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 169291137) has the molecular formula C26H43N4NaO8S and a molecular weight of 594.71 g/mol. Its IUPAC name is sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• PubChem CID: 169291137
• Molecular Formula: C26H43N4NaO8S
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.27
• IUPAC Name: sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• SMILES: CC(C)C[C@H](NC(=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])C2(C)C.[Na+]
• InChI: InChI=1S/C26H44N4O8S.Na/c1-13(2)10-16(29-24(35)25(3,4)5)22(33)30-12-15-18(26(15,6)7)19(30)21(32)28-17(23(34)39(36,37)38)11-14-8-9-27-20(14)31;/h13-19,23,34H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,35)(H,36,37,38);/q;+1/p-1/t14-,15-,16-,17-,18-,19-,23?;/m0./s1
• InChIKey: OBCRCUCHPDRCKQ-ZDXHUYMXSA-M
• XLogP: -3.08
• TPSA: 185.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The IUPAC name of sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 169291137) is sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

What is the SMILES notation for sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The canonical SMILES for sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CC(C)C[C@H](NC(=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])C2(C)C.[Na+].

What is the InChIKey of sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The InChIKey is OBCRCUCHPDRCKQ-ZDXHUYMXSA-M. The full InChI is InChI=1S/C26H44N4O8S.Na/c1-13(2)10-16(29-24(35)25(3,4)5)22(33)30-12-15-18(26(15,6)7)19(30)21(32)28-17(23(34)39(36,37)38)11-14-8-9-27-20(14)31;/h13-19,23,34H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,35)(H,36,37,38);/q;+1/p-1/t14-,15-,16-,17-,18-,19-,23?;/m0./s1.

What are the key properties of sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 594.71 g/mol, XLogP of -3.08, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 169291137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).