(2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide

C20H40N6O6 — CID 164711241

About (2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide

(2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide (PubChem CID 164711241) has the molecular formula C20H40N6O6 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide
• PubChem CID: 164711241
• Molecular Formula: C20H40N6O6
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.30
• IUPAC Name: (2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide
• SMILES: CCC/N=C(\N)CCCCCC/C(N)=N\CCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NC
• InChI: InChI=1S/C20H40N6O6/c1-3-10-24-13(21)8-6-4-5-7-9-14(22)25-11-12-26-20(32)18(30)16(28)15(27)17(29)19(31)23-2/h15-18,27-30H,3-12H2,1-2H3,(H2,21,24)(H2,22,25)(H,23,31)(H,26,32)/t15-,16+,17+,18-/m1/s1
• InChIKey: RNRXAMWYQZIRGS-VSZNYVQBSA-N
• XLogP: -2.24
• TPSA: 215.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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 (2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide?

The IUPAC name of (2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide (CID 164711241) is (2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide.

What is the SMILES notation for (2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide?

The canonical SMILES for (2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide is CCC/N=C(\N)CCCCCC/C(N)=N\CCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NC.

What is the InChIKey of (2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide?

The InChIKey is RNRXAMWYQZIRGS-VSZNYVQBSA-N. The full InChI is InChI=1S/C20H40N6O6/c1-3-10-24-13(21)8-6-4-5-7-9-14(22)25-11-12-26-20(32)18(30)16(28)15(27)17(29)19(31)23-2/h15-18,27-30H,3-12H2,1-2H3,(H2,21,24)(H2,22,25)(H,23,31)(H,26,32)/t15-,16+,17+,18-/m1/s1.

What are the key properties of (2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide?

(2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide has a molecular weight of 460.58 g/mol, XLogP of -2.24, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide is sourced from PubChem (CID 164711241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).