disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate

C25H41N3Na2O12 — CID 102597953

About disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate

disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate (PubChem CID 102597953) has the molecular formula C25H41N3Na2O12 and a molecular weight of 621.59 g/mol. Its IUPAC name is disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate.

Molecular Properties

• Compound Name: disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate
• PubChem CID: 102597953
• Molecular Formula: C25H41N3Na2O12
• Molecular Weight: 621.59 g/mol
• Exact Mass: 621.25
• IUPAC Name: disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate
• SMILES: CCCCCCCC[C@@H](/N=C(\[O-])CCC([O-])=N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C25H43N3O12.2Na/c1-2-3-4-5-6-7-8-14(23(37)27-15(25(38)39)9-12-19(32)33)26-17(30)10-11-18(31)28-24-22(36)21(35)20(34)16(13-29)40-24;;/h14-16,20-22,24,29,34-36H,2-13H2,1H3,(H,26,30)(H,27,37)(H,28,31)(H,32,33)(H,38,39);;/q;2*+1/p-2/t14-,15+,16-,20-,21+,22-,24-;;/m1../s1
• InChIKey: OTBIAABUDAKGJX-VEGRMNQXSA-L
• XLogP: -8.35
• TPSA: 264.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.59
LogP ≤ 5	-8.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate?

The IUPAC name of disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate (CID 102597953) is disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate.

What is the SMILES notation for disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate?

The canonical SMILES for disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate is CCCCCCCC[C@@H](/N=C(\[O-])CCC([O-])=N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.[Na+].[Na+].

What is the InChIKey of disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate?

The InChIKey is OTBIAABUDAKGJX-VEGRMNQXSA-L. The full InChI is InChI=1S/C25H43N3O12.2Na/c1-2-3-4-5-6-7-8-14(23(37)27-15(25(38)39)9-12-19(32)33)26-17(30)10-11-18(31)28-24-22(36)21(35)20(34)16(13-29)40-24;;/h14-16,20-22,24,29,34-36H,2-13H2,1H3,(H,26,30)(H,27,37)(H,28,31)(H,32,33)(H,38,39);;/q;2*+1/p-2/t14-,15+,16-,20-,21+,22-,24-;;/m1../s1.

What are the key properties of disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate?

disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate has a molecular weight of 621.59 g/mol, XLogP of -8.35, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate is sourced from PubChem (CID 102597953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).