methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate

C25H26N4O8S — CID 88897882

About methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate

methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate (PubChem CID 88897882) has the molecular formula C25H26N4O8S and a molecular weight of 542.57 g/mol. Its IUPAC name is methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
• PubChem CID: 88897882
• Molecular Formula: C25H26N4O8S
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.15
• IUPAC Name: methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1cc(O)cc(O)c1)NC(=O)c1sc(NC(=O)CCc2cccc(O)c2)nc1C
• InChI: InChI=1S/C25H26N4O8S/c1-13-21(38-25(27-13)29-20(33)7-6-14-4-3-5-16(30)8-14)23(35)28-19(24(36)37-2)12-26-22(34)15-9-17(31)11-18(32)10-15/h3-5,8-11,19,30-32H,6-7,12H2,1-2H3,(H,26,34)(H,28,35)(H,27,29,33)/t19-/m0/s1
• InChIKey: JVCGMOGAPNHSGB-IBGZPJMESA-N
• XLogP: 1.84
• TPSA: 187.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate (CID 88897882) is methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate is COC(=O)[C@H](CNC(=O)c1cc(O)cc(O)c1)NC(=O)c1sc(NC(=O)CCc2cccc(O)c2)nc1C.

What is the InChIKey of methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate?

The InChIKey is JVCGMOGAPNHSGB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N4O8S/c1-13-21(38-25(27-13)29-20(33)7-6-14-4-3-5-16(30)8-14)23(35)28-19(24(36)37-2)12-26-22(34)15-9-17(31)11-18(32)10-15/h3-5,8-11,19,30-32H,6-7,12H2,1-2H3,(H,26,34)(H,28,35)(H,27,29,33)/t19-/m0/s1.

What are the key properties of methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate?

methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate has a molecular weight of 542.57 g/mol, XLogP of 1.84, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 88897882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).