methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate

C32H35Br2N7O6S — CID 10440384

About methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate

methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 10440384) has the molecular formula C32H35Br2N7O6S and a molecular weight of 805.55 g/mol. Its IUPAC name is methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 10440384
• Molecular Formula: C32H35Br2N7O6S
• Molecular Weight: 805.55 g/mol
• Exact Mass: 803.07
• IUPAC Name: methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(N2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)n1
• InChI: InChI=1S/C32H35Br2N7O6S/c1-47-29(44)26-18-48-32(37-26)40-12-10-38(11-13-40)28(43)25(16-19-14-22(33)27(42)23(34)15-19)36-30(45)39-8-6-21(7-9-39)41-17-20-4-2-3-5-24(20)35-31(41)46/h2-5,14-15,18,21,25,42H,6-13,16-17H2,1H3,(H,35,46)(H,36,45)/t25-/m1/s1
• InChIKey: NUSJVBRLEIBUDJ-RUZDIDTESA-N
• XLogP: 4.64
• TPSA: 147.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	805.55
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (CID 10440384) is methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(N2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)n1.

What is the InChIKey of methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is NUSJVBRLEIBUDJ-RUZDIDTESA-N. The full InChI is InChI=1S/C32H35Br2N7O6S/c1-47-29(44)26-18-48-32(37-26)40-12-10-38(11-13-40)28(43)25(16-19-14-22(33)27(42)23(34)15-19)36-30(45)39-8-6-21(7-9-39)41-17-20-4-2-3-5-24(20)35-31(41)46/h2-5,14-15,18,21,25,42H,6-13,16-17H2,1H3,(H,35,46)(H,36,45)/t25-/m1/s1.

What are the key properties of methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate?

methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 805.55 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10440384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).