sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

C26H43N4NaO10S — CID 164603039

About sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 164603039) has the molecular formula C26H43N4NaO10S and a molecular weight of 626.71 g/mol. Its IUPAC name is sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• PubChem CID: 164603039
• Molecular Formula: C26H43N4NaO10S
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.26
• IUPAC Name: sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• SMILES: CC(C)C[C@H](NC(=O)OC1CCC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C26H44N4O10S.Na/c1-15(2)10-18(21(32)28-19(22(33)41(36,37)38)11-16-7-9-27-20(16)31)29-23(34)39-17-6-8-26(12-17)13-30(14-26)24(35)40-25(3,4)5;/h15-19,22,33H,6-14H2,1-5H3,(H,27,31)(H,28,32)(H,29,34)(H,36,37,38);/q;+1/p-1/t16-,17?,18+,19+,22?;/m1./s1
• InChIKey: MIWRLZODJBZFPX-FNUSAOMMSA-M
• XLogP: -2.20
• TPSA: 203.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The IUPAC name of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 164603039) is sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

What is the SMILES notation for sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The canonical SMILES for sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CC(C)C[C@H](NC(=O)OC1CCC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The InChIKey is MIWRLZODJBZFPX-FNUSAOMMSA-M. The full InChI is InChI=1S/C26H44N4O10S.Na/c1-15(2)10-18(21(32)28-19(22(33)41(36,37)38)11-16-7-9-27-20(16)31)29-23(34)39-17-6-8-26(12-17)13-30(14-26)24(35)40-25(3,4)5;/h15-19,22,33H,6-14H2,1-5H3,(H,27,31)(H,28,32)(H,29,34)(H,36,37,38);/q;+1/p-1/t16-,17?,18+,19+,22?;/m1./s1.

What are the key properties of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 626.71 g/mol, XLogP of -2.20, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3R)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 164603039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).