4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate

C33H54N2O12S — CID 170085746

About 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate

4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate (PubChem CID 170085746) has the molecular formula C33H54N2O12S and a molecular weight of 702.86 g/mol. Its IUPAC name is 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate.

Molecular Properties

• Compound Name: 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate
• PubChem CID: 170085746
• Molecular Formula: C33H54N2O12S
• Molecular Weight: 702.86 g/mol
• Exact Mass: 702.34
• IUPAC Name: 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate
• SMILES: CCCCCc1ccc(-c2ncc(CCC(=O)OCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)s2)cc1
• InChI: InChI=1S/C33H54N2O12S/c1-2-3-4-7-21-8-10-22(11-9-21)33-34-16-23(48-33)12-13-28(42)47-15-6-5-14-35(17-24(38)29(43)31(45)26(40)19-36)18-25(39)30(44)32(46)27(41)20-37/h8-11,16,24-27,29-32,36-41,43-46H,2-7,12-15,17-20H2,1H3/t24-,25-,26+,27+,29+,30+,31+,32+/m0/s1
• InChIKey: HCFKOBYICKCONW-WSTNYBAFSA-N
• XLogP: -1.03
• TPSA: 244.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.86
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate?

The IUPAC name of 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate (CID 170085746) is 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate.

What is the SMILES notation for 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate?

The canonical SMILES for 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate is CCCCCc1ccc(-c2ncc(CCC(=O)OCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)s2)cc1.

What is the InChIKey of 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate?

The InChIKey is HCFKOBYICKCONW-WSTNYBAFSA-N. The full InChI is InChI=1S/C33H54N2O12S/c1-2-3-4-7-21-8-10-22(11-9-21)33-34-16-23(48-33)12-13-28(42)47-15-6-5-14-35(17-24(38)29(43)31(45)26(40)19-36)18-25(39)30(44)32(46)27(41)20-37/h8-11,16,24-27,29-32,36-41,43-46H,2-7,12-15,17-20H2,1H3/t24-,25-,26+,27+,29+,30+,31+,32+/m0/s1.

What are the key properties of 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate?

4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate has a molecular weight of 702.86 g/mol, XLogP of -1.03, 25 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butyl 3-[2-(4-pentylphenyl)-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 170085746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).