2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid

C36H47Br2N7O6 — CID 10418048

About 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid

2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid (PubChem CID 10418048) has the molecular formula C36H47Br2N7O6 and a molecular weight of 833.62 g/mol. Its IUPAC name is 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid
• PubChem CID: 10418048
• Molecular Formula: C36H47Br2N7O6
• Molecular Weight: 833.62 g/mol
• Exact Mass: 831.20
• IUPAC Name: 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid
• SMILES: CCC1CN(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)CCN1CC(=O)O
• InChI: InChI=1S/C36H47Br2N7O6/c1-2-25-21-43(15-16-44(25)22-32(46)47)26-7-11-41(12-8-26)34(49)31(19-23-17-28(37)33(48)29(38)18-23)40-35(50)42-13-9-27(10-14-42)45-20-24-5-3-4-6-30(24)39-36(45)51/h3-6,17-18,25-27,31,48H,2,7-16,19-22H2,1H3,(H,39,51)(H,40,50)(H,46,47)/t25?,31-/m1/s1
• InChIKey: WEMGOHLLCHKWDM-LDCRUHPQSA-N
• XLogP: 4.52
• TPSA: 149.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	833.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid (CID 10418048) is 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid is CCC1CN(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)CCN1CC(=O)O.

What is the InChIKey of 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid?

The InChIKey is WEMGOHLLCHKWDM-LDCRUHPQSA-N. The full InChI is InChI=1S/C36H47Br2N7O6/c1-2-25-21-43(15-16-44(25)22-32(46)47)26-7-11-41(12-8-26)34(49)31(19-23-17-28(37)33(48)29(38)18-23)40-35(50)42-13-9-27(10-14-42)45-20-24-5-3-4-6-30(24)39-36(45)51/h3-6,17-18,25-27,31,48H,2,7-16,19-22H2,1H3,(H,39,51)(H,40,50)(H,46,47)/t25?,31-/m1/s1.

What are the key properties of 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid?

2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid has a molecular weight of 833.62 g/mol, XLogP of 4.52, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 10418048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).