[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

C28H31N5O5 — CID 24980851

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 24980851) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
• PubChem CID: 24980851
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
• SMILES: CC(C)CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H31N5O5/c1-18(2)15-32(25-26(29)33(28(37)31-27(25)36)16-19-8-4-3-5-9-19)23(34)17-38-24(35)13-12-20-14-30-22-11-7-6-10-21(20)22/h3-11,14,18,30H,12-13,15-17,29H2,1-2H3,(H,31,36,37)
• InChIKey: QWYBEUJLTPGLAM-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 143.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?

The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 24980851) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?

The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is CC(C)CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?

The InChIKey is QWYBEUJLTPGLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-18(2)15-32(25-26(29)33(28(37)31-27(25)36)16-19-8-4-3-5-9-19)23(34)17-38-24(35)13-12-20-14-30-22-11-7-6-10-21(20)22/h3-11,14,18,30H,12-13,15-17,29H2,1-2H3,(H,31,36,37).

What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 517.59 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 24980851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).