(2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide

C28H29N3O5S — CID 70329126

About (2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide

(2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide (PubChem CID 70329126) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide.

Molecular Properties

• Compound Name: (2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide
• PubChem CID: 70329126
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: (2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide
• SMILES: C[C@H](c1cccc2ccccc12)N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCc1nc(Cc2ccccc2O)cs1
• InChI: InChI=1S/C28H29N3O5S/c1-17(21-12-7-10-18-8-3-5-11-22(18)21)31(2)28(36)26(34)25(33)27(35)29-15-24-30-20(16-37-24)14-19-9-4-6-13-23(19)32/h3-13,16-17,25-26,32-34H,14-15H2,1-2H3,(H,29,35)/t17-,25-,26-/m1/s1
• InChIKey: DNAINXSOKBQRMW-OJTSAMLISA-N
• XLogP: 3.15
• TPSA: 122.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide?

The IUPAC name of (2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide (CID 70329126) is (2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide.

What is the SMILES notation for (2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide?

The canonical SMILES for (2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide is C[C@H](c1cccc2ccccc12)N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCc1nc(Cc2ccccc2O)cs1.

What is the InChIKey of (2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide?

The InChIKey is DNAINXSOKBQRMW-OJTSAMLISA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-17(21-12-7-10-18-8-3-5-11-22(18)21)31(2)28(36)26(34)25(33)27(35)29-15-24-30-20(16-37-24)14-19-9-4-6-13-23(19)32/h3-13,16-17,25-26,32-34H,14-15H2,1-2H3,(H,29,35)/t17-,25-,26-/m1/s1.

What are the key properties of (2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide?

(2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide has a molecular weight of 519.62 g/mol, XLogP of 3.15, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dihydroxy-N-[[4-[(2-hydroxyphenyl)methyl]-1,3-thiazol-2-yl]methyl]-N'-methyl-N'-[(1R)-1-naphthalen-1-ylethyl]butanediamide is sourced from PubChem (CID 70329126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).