sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide

C40H75N4NaO14 — CID 158243709

About sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide

sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide (PubChem CID 158243709) has the molecular formula C40H75N4NaO14 and a molecular weight of 859.04 g/mol. Its IUPAC name is sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide
• PubChem CID: 158243709
• Molecular Formula: C40H75N4NaO14
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.52
• IUPAC Name: sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide
• SMILES: CC(C)(C)OC(=O)NC(CCC[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1)C(=O)O.CO.COC(=O)C(CCC[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1)NC(=O)OC(C)(C)C.[Na+].[OH-]
• InChI: InChI=1S/C20H36N2O6.C19H34N2O6.CH4O.Na.H2O/c1-19(2,3)27-17(24)15-12-11-13(21-15)9-8-10-14(16(23)26-7)22-18(25)28-20(4,5)6;1-18(2,3)26-16(24)14-11-10-12(20-14)8-7-9-13(15(22)23)21-17(25)27-19(4,5)6;1-2;;/h13-15,21H,8-12H2,1-7H3,(H,22,25);12-14,20H,7-11H2,1-6H3,(H,21,25)(H,22,23);2H,1H3;;1H2/q;;;+1;/p-1/t13-,14?,15+;12-,13?,14+;;;/m11.../s1
• InChIKey: GFWDCWWNCYHDHA-KOTOXRCISA-M
• XLogP: 1.72
• TPSA: 267.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide?

The IUPAC name of sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide (CID 158243709) is sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide.

What is the SMILES notation for sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide?

The canonical SMILES for sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide is CC(C)(C)OC(=O)NC(CCC[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1)C(=O)O.CO.COC(=O)C(CCC[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1)NC(=O)OC(C)(C)C.[Na+].[OH-].

What is the InChIKey of sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide?

The InChIKey is GFWDCWWNCYHDHA-KOTOXRCISA-M. The full InChI is InChI=1S/C20H36N2O6.C19H34N2O6.CH4O.Na.H2O/c1-19(2,3)27-17(24)15-12-11-13(21-15)9-8-10-14(16(23)26-7)22-18(25)28-20(4,5)6;1-18(2,3)26-16(24)14-11-10-12(20-14)8-7-9-13(15(22)23)21-17(25)27-19(4,5)6;1-2;;/h13-15,21H,8-12H2,1-7H3,(H,22,25);12-14,20H,7-11H2,1-6H3,(H,21,25)(H,22,23);2H,1H3;;1H2/q;;;+1;/p-1/t13-,14?,15+;12-,13?,14+;;;/m11.../s1.

What are the key properties of sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide?

sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide has a molecular weight of 859.04 g/mol, XLogP of 1.72, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide is sourced from PubChem (CID 158243709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).