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

C28H27N5O6 — CID 44583180

IUPAC(4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(Oc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1
InChIInChI=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
InChIKeyNUXPZVSKBDTYCL-NRFANRHFSA-N
MW529.55 g/mol
LogP3.78
Rot. Bonds10

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 CID44583180
Molecular FormulaC28H27N5O6
Molecular Weight529.55 g/mol
Exact Mass529.20
IUPAC Name(4S)-4-[[4-(5,7-diamino-3-phenylquinoxalin-2-yl)oxybenzoyl]amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(Oc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1
InChIInChI=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
InChIKeyNUXPZVSKBDTYCL-NRFANRHFSA-N
XLogP3.78
TPSA179.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).