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

C35H45Br2N7O5 — CID 10350404

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

2-[4-[1-[3-(3,5-dibromo-4-methylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid (PubChem CID 10350404) has the molecular formula C35H45Br2N7O5 and a molecular weight of 803.60 g/mol. Its IUPAC name is 2-[4-[1-[3-(3,5-dibromo-4-methylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[3-(3,5-dibromo-4-methylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid
• PubChem CID: 10350404
• Molecular Formula: C35H45Br2N7O5
• Molecular Weight: 803.60 g/mol
• Exact Mass: 801.18
• IUPAC Name: 2-[4-[1-[3-(3,5-dibromo-4-methylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid
• SMILES: Cc1c(Br)cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(CC(=O)O)CC3)CC2)cc1Br
• InChI: InChI=1S/C35H45Br2N7O5/c1-23-28(36)18-24(19-29(23)37)20-31(33(47)42-10-6-26(7-11-42)41-16-14-40(15-17-41)22-32(45)46)39-34(48)43-12-8-27(9-13-43)44-21-25-4-2-3-5-30(25)38-35(44)49/h2-5,18-19,26-27,31H,6-17,20-22H2,1H3,(H,38,49)(H,39,48)(H,45,46)
• InChIKey: NASXASDEYAXIGZ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 128.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.60
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[1-[3-(3,5-dibromo-4-methylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid (CID 10350404) is 2-[4-[1-[3-(3,5-dibromo-4-methylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[1-[3-(3,5-dibromo-4-methylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid is Cc1c(Br)cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(CC(=O)O)CC3)CC2)cc1Br.

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

The InChIKey is NASXASDEYAXIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45Br2N7O5/c1-23-28(36)18-24(19-29(23)37)20-31(33(47)42-10-6-26(7-11-42)41-16-14-40(15-17-41)22-32(45)46)39-34(48)43-12-8-27(9-13-43)44-21-25-4-2-3-5-30(25)38-35(44)49/h2-5,18-19,26-27,31H,6-17,20-22H2,1H3,(H,38,49)(H,39,48)(H,45,46).

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

2-[4-[1-[3-(3,5-dibromo-4-methylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 803.60 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[3-(3,5-dibromo-4-methylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 10350404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).