(2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide

C28H57N7O6 — CID 90382243

About (2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide

(2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide (PubChem CID 90382243) has the molecular formula C28H57N7O6 and a molecular weight of 587.81 g/mol. Its IUPAC name is (2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide
• PubChem CID: 90382243
• Molecular Formula: C28H57N7O6
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.44
• IUPAC Name: (2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide
• SMILES: CCC(C)(CC)NCC/N=C(\N)CCCCCC/C(N)=N\CCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NC(C)(C)C
• InChI: InChI=1S/C28H57N7O6/c1-7-28(6,8-2)34-18-17-32-20(30)14-12-10-9-11-13-19(29)31-15-16-33-25(40)23(38)21(36)22(37)24(39)26(41)35-27(3,4)5/h21-24,34,36-39H,7-18H2,1-6H3,(H2,29,31)(H2,30,32)(H,33,40)(H,35,41)/t21-,22+,23+,24-/m0/s1
• InChIKey: NNDPZKYIBRIWOH-KEZOAJOQSA-N
• XLogP: -0.32
• TPSA: 227.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	-0.32
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 (2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide?

The IUPAC name of (2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide (CID 90382243) is (2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide.

What is the SMILES notation for (2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide?

The canonical SMILES for (2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide is CCC(C)(CC)NCC/N=C(\N)CCCCCC/C(N)=N\CCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NC(C)(C)C.

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

The InChIKey is NNDPZKYIBRIWOH-KEZOAJOQSA-N. The full InChI is InChI=1S/C28H57N7O6/c1-7-28(6,8-2)34-18-17-32-20(30)14-12-10-9-11-13-19(29)31-15-16-33-25(40)23(38)21(36)22(37)24(39)26(41)35-27(3,4)5/h21-24,34,36-39H,7-18H2,1-6H3,(H2,29,31)(H2,30,32)(H,33,40)(H,35,41)/t21-,22+,23+,24-/m0/s1.

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

(2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide has a molecular weight of 587.81 g/mol, XLogP of -0.32, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide is sourced from PubChem (CID 90382243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).