[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-thiazol-5-yl] hydrogen carbonate

C31H33Br2N7O7S — CID 90843778

About [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-thiazol-5-yl] hydrogen carbonate

[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-thiazol-5-yl] hydrogen carbonate (PubChem CID 90843778) has the molecular formula C31H33Br2N7O7S and a molecular weight of 807.52 g/mol. Its IUPAC name is [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-thiazol-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [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-thiazol-5-yl] hydrogen carbonate
• PubChem CID: 90843778
• Molecular Formula: C31H33Br2N7O7S
• Molecular Weight: 807.52 g/mol
• Exact Mass: 805.05
• IUPAC Name: [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-thiazol-5-yl] hydrogen carbonate
• SMILES: O=C(O)Oc1cnc(N2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)s1
• InChI: InChI=1S/C31H33Br2N7O7S/c32-21-13-18(14-22(33)26(21)41)15-24(27(42)37-9-11-39(12-10-37)30-34-16-25(48-30)47-31(45)46)36-28(43)38-7-5-20(6-8-38)40-17-19-3-1-2-4-23(19)35-29(40)44/h1-4,13-14,16,20,24,41H,5-12,15,17H2,(H,35,44)(H,36,43)(H,45,46)/t24-/m1/s1
• InChIKey: MJXUTRWGSPDJOH-XMMPIXPASA-N
• XLogP: 4.91
• TPSA: 167.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	807.52
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [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-thiazol-5-yl] hydrogen carbonate?

The IUPAC name of [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-thiazol-5-yl] hydrogen carbonate (CID 90843778) is [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-thiazol-5-yl] hydrogen carbonate.

What is the SMILES notation for [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-thiazol-5-yl] hydrogen carbonate?

The canonical SMILES for [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-thiazol-5-yl] hydrogen carbonate is O=C(O)Oc1cnc(N2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)s1.

What is the InChIKey of [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-thiazol-5-yl] hydrogen carbonate?

The InChIKey is MJXUTRWGSPDJOH-XMMPIXPASA-N. The full InChI is InChI=1S/C31H33Br2N7O7S/c32-21-13-18(14-22(33)26(21)41)15-24(27(42)37-9-11-39(12-10-37)30-34-16-25(48-30)47-31(45)46)36-28(43)38-7-5-20(6-8-38)40-17-19-3-1-2-4-23(19)35-29(40)44/h1-4,13-14,16,20,24,41H,5-12,15,17H2,(H,35,44)(H,36,43)(H,45,46)/t24-/m1/s1.

What are the key properties of [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-thiazol-5-yl] hydrogen carbonate?

[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-thiazol-5-yl] hydrogen carbonate has a molecular weight of 807.52 g/mol, XLogP of 4.91, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [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-thiazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 90843778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).