methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

C29H32N6O5 — CID 58809385

About methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 58809385) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
• PubChem CID: 58809385
• Molecular Formula: C29H32N6O5
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.24
• IUPAC Name: methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)nc2ccccc12)C(C)C
• InChI: InChI=1S/C29H32N6O5/c1-18(2)25(29(39)40-3)32-26-21-10-6-7-11-22(21)30-23(31-26)16-33-12-14-34(15-13-33)24(36)17-35-27(37)19-8-4-5-9-20(19)28(35)38/h4-11,18,25H,12-17H2,1-3H3,(H,30,31,32)/t25-/m0/s1
• InChIKey: NDZXFNWUUUTKPN-VWLOTQADSA-N
• XLogP: 2.18
• TPSA: 125.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 58809385) is methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)nc2ccccc12)C(C)C.

What is the InChIKey of methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?

The InChIKey is NDZXFNWUUUTKPN-VWLOTQADSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-18(2)25(29(39)40-3)32-26-21-10-6-7-11-22(21)30-23(31-26)16-33-12-14-34(15-13-33)24(36)17-35-27(37)19-8-4-5-9-20(19)28(35)38/h4-11,18,25H,12-17H2,1-3H3,(H,30,31,32)/t25-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?

methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 544.61 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 58809385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).