(2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal

C29H31N3O5 — CID 88900781

About (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal

(2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal (PubChem CID 88900781) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal.

Molecular Properties

• Compound Name: (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal
• PubChem CID: 88900781
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal
• SMILES: COc1c(-c2ccc3cc(NC[C@H](C)C=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)CO
• InChI: InChI=1S/C29H31N3O5/c1-18(16-33)15-30-22-8-7-19-11-21(6-5-20(19)12-22)24-13-23(32-10-9-26(35)31-28(32)36)14-25(27(24)37-4)29(2,3)17-34/h5-14,16,18,30,34H,15,17H2,1-4H3,(H,31,35,36)/t18-/m0/s1
• InChIKey: DRDPYPHVBDJYDM-SFHVURJKSA-N
• XLogP: 3.87
• TPSA: 113.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal?

The IUPAC name of (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal (CID 88900781) is (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal.

What is the SMILES notation for (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal?

The canonical SMILES for (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal is COc1c(-c2ccc3cc(NC[C@H](C)C=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)CO.

What is the InChIKey of (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal?

The InChIKey is DRDPYPHVBDJYDM-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-18(16-33)15-30-22-8-7-19-11-21(6-5-20(19)12-22)24-13-23(32-10-9-26(35)31-28(32)36)14-25(27(24)37-4)29(2,3)17-34/h5-14,16,18,30,34H,15,17H2,1-4H3,(H,31,35,36)/t18-/m0/s1.

What are the key properties of (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal?

(2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal has a molecular weight of 501.58 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal is sourced from PubChem (CID 88900781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).