(4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid

C28H27N5O6 — CID 44583180

About (4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid

(4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid (PubChem CID 44583180) has the molecular formula C28H27N5O6 and a molecular weight of 529.55 g/mol. Its IUPAC name is (4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid
• PubChem CID: 44583180
• Molecular Formula: C28H27N5O6
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.20
• IUPAC Name: (4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid
• SMILES: CCOC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(Oc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1
• InChI: InChI=1S/C28H27N5O6/c1-2-38-28(37)21(12-13-23(34)35)31-26(36)17-8-10-19(11-9-17)39-27-24(16-6-4-3-5-7-16)33-25-20(30)14-18(29)15-22(25)32-27/h3-11,14-15,21H,2,12-13,29-30H2,1H3,(H,31,36)(H,34,35)/t21-/m0/s1
• InChIKey: NUXPZVSKBDTYCL-NRFANRHFSA-N
• XLogP: 3.78
• TPSA: 179.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid (CID 44583180) is (4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid is CCOC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(Oc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1.

What is the InChIKey of (4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid?

The InChIKey is NUXPZVSKBDTYCL-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27N5O6/c1-2-38-28(37)21(12-13-23(34)35)31-26(36)17-8-10-19(11-9-17)39-27-24(16-6-4-3-5-7-16)33-25-20(30)14-18(29)15-22(25)32-27/h3-11,14-15,21H,2,12-13,29-30H2,1H3,(H,31,36)(H,34,35)/t21-/m0/s1.

What are the key properties of (4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid?

(4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid has a molecular weight of 529.55 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 44583180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).