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

C34H44Br2N8O5 — CID 10440378

About 2-[4-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-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-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid (PubChem CID 10440378) has the molecular formula C34H44Br2N8O5 and a molecular weight of 804.58 g/mol. Its IUPAC name is 2-[4-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-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-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid
• PubChem CID: 10440378
• Molecular Formula: C34H44Br2N8O5
• Molecular Weight: 804.58 g/mol
• Exact Mass: 802.18
• IUPAC Name: 2-[4-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid
• SMILES: Nc1c(Br)cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(CC(=O)O)CC3)CC2)cc1Br
• InChI: InChI=1S/C34H44Br2N8O5/c35-26-17-22(18-27(36)31(26)37)19-29(32(47)42-9-5-24(6-10-42)41-15-13-40(14-16-41)21-30(45)46)39-33(48)43-11-7-25(8-12-43)44-20-23-3-1-2-4-28(23)38-34(44)49/h1-4,17-18,24-25,29H,5-16,19-21,37H2,(H,38,49)(H,39,48)(H,45,46)/t29-/m1/s1
• InChIKey: CQAARNCNOJBURY-GDLZYMKVSA-N
• XLogP: 3.62
• TPSA: 154.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.58
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-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-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid (CID 10440378) is 2-[4-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-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-[(2R)-3-(4-amino-3,5-dibromophenyl)-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-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid is Nc1c(Br)cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(CC(=O)O)CC3)CC2)cc1Br.

What is the InChIKey of 2-[4-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-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 CQAARNCNOJBURY-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H44Br2N8O5/c35-26-17-22(18-27(36)31(26)37)19-29(32(47)42-9-5-24(6-10-42)41-15-13-40(14-16-41)21-30(45)46)39-33(48)43-11-7-25(8-12-43)44-20-23-3-1-2-4-28(23)38-34(44)49/h1-4,17-18,24-25,29H,5-16,19-21,37H2,(H,38,49)(H,39,48)(H,45,46)/t29-/m1/s1.

What are the key properties of 2-[4-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-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-[(2R)-3-(4-amino-3,5-dibromophenyl)-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 804.58 g/mol, XLogP of 3.62, 8 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-(4-amino-3,5-dibromophenyl)-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 10440378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).