(2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid

C25H26BrN5O6 — CID 174512371

About (2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid

(2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid (PubChem CID 174512371) has the molecular formula C25H26BrN5O6 and a molecular weight of 572.42 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
• PubChem CID: 174512371
• Molecular Formula: C25H26BrN5O6
• Molecular Weight: 572.42 g/mol
• Exact Mass: 571.11
• IUPAC Name: (2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
• SMILES: O=C(O)[C@@H](CNC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)Cc1cc2oc(=O)[nH]c2cc1Br
• InChI: InChI=1S/C25H26BrN5O6/c26-18-11-20-21(37-25(36)29-20)10-15(18)9-16(22(32)33)12-27-23(34)30-7-5-17(6-8-30)31-13-14-3-1-2-4-19(14)28-24(31)35/h1-4,10-11,16-17H,5-9,12-13H2,(H,27,34)(H,28,35)(H,29,36)(H,32,33)/t16-/m1/s1
• InChIKey: HCBFNUWINATSRO-MRXNPFEDSA-N
• XLogP: 3.35
• TPSA: 147.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.42
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid (CID 174512371) is (2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid is O=C(O)[C@@H](CNC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)Cc1cc2oc(=O)[nH]c2cc1Br.

What is the InChIKey of (2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?

The InChIKey is HCBFNUWINATSRO-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26BrN5O6/c26-18-11-20-21(37-25(36)29-20)10-15(18)9-16(22(32)33)12-27-23(34)30-7-5-17(6-8-30)31-13-14-3-1-2-4-19(14)28-24(31)35/h1-4,10-11,16-17H,5-9,12-13H2,(H,27,34)(H,28,35)(H,29,36)(H,32,33)/t16-/m1/s1.

What are the key properties of (2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?

(2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 572.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 174512371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).