methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

C28H31N5O6S — CID 58809679

About methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 58809679) has the molecular formula C28H31N5O6S and a molecular weight of 565.65 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
• PubChem CID: 58809679
• Molecular Formula: C28H31N5O6S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.20
• IUPAC Name: methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
• SMILES: COC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccc4oc(=O)ccc4c3)CC2)nc2ccccc12)C(C)C
• InChI: InChI=1S/C28H31N5O6S/c1-18(2)26(28(35)38-3)31-27-21-6-4-5-7-22(21)29-24(30-27)17-32-12-14-33(15-13-32)40(36,37)20-9-10-23-19(16-20)8-11-25(34)39-23/h4-11,16,18,26H,12-15,17H2,1-3H3,(H,29,30,31)/t26-/m0/s1
• InChIKey: QKUCWPZKEMYAJX-SANMLTNESA-N
• XLogP: 2.85
• TPSA: 134.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 58809679) is methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccc4oc(=O)ccc4c3)CC2)nc2ccccc12)C(C)C.

What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

The InChIKey is QKUCWPZKEMYAJX-SANMLTNESA-N. The full InChI is InChI=1S/C28H31N5O6S/c1-18(2)26(28(35)38-3)31-27-21-6-4-5-7-22(21)29-24(30-27)17-32-12-14-33(15-13-32)40(36,37)20-9-10-23-19(16-20)8-11-25(34)39-23/h4-11,16,18,26H,12-15,17H2,1-3H3,(H,29,30,31)/t26-/m0/s1.

What are the key properties of methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 565.65 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 58809679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).