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

C23H47N7O6 — CID 90382683

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

(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(tert-butylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide (PubChem CID 90382683) has the molecular formula C23H47N7O6 and a molecular weight of 517.67 g/mol. Its IUPAC name is (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(tert-butylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(tert-butylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide
• PubChem CID: 90382683
• Molecular Formula: C23H47N7O6
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.36
• IUPAC Name: (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(tert-butylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide
• SMILES: CNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCC/N=C(/N)CCCCCC/C(N)=N/CCNC(C)(C)C
• InChI: InChI=1S/C23H47N7O6/c1-23(2,3)30-14-13-28-16(25)10-8-6-5-7-9-15(24)27-11-12-29-22(36)20(34)18(32)17(31)19(33)21(35)26-4/h17-20,30-34H,5-14H2,1-4H3,(H2,24,27)(H2,25,28)(H,26,35)(H,29,36)/t17-,18+,19+,20-/m1/s1
• InChIKey: DBSOEVQTHQGRCE-FUMNGEBKSA-N
• XLogP: -2.26
• TPSA: 227.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-[2-(tert-butylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide?

The IUPAC name of (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(tert-butylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide (CID 90382683) is (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(tert-butylamino)ethylimino]octylidene]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-[2-(tert-butylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide?

The canonical SMILES for (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(tert-butylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide is CNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCC/N=C(/N)CCCCCC/C(N)=N/CCNC(C)(C)C.

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

The InChIKey is DBSOEVQTHQGRCE-FUMNGEBKSA-N. The full InChI is InChI=1S/C23H47N7O6/c1-23(2,3)30-14-13-28-16(25)10-8-6-5-7-9-15(24)27-11-12-29-22(36)20(34)18(32)17(31)19(33)21(35)26-4/h17-20,30-34H,5-14H2,1-4H3,(H2,24,27)(H2,25,28)(H,26,35)(H,29,36)/t17-,18+,19+,20-/m1/s1.

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

(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(tert-butylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide has a molecular weight of 517.67 g/mol, XLogP of -2.26, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(tert-butylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide is sourced from PubChem (CID 90382683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).