[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

C28H31N5O6 — CID 24979494

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H31N5O6/c1-18(2)15-32(24-25(29)33(28(38)31-26(24)36)16-21-12-8-5-9-13-21)23(35)17-39-27(37)22(30-19(3)34)14-20-10-6-4-7-11-20/h4-14,18H,15-17,29H2,1-3H3,(H,30,34)(H,31,36,38)/b22-14-
InChIKeyUPUJJENPHZAFJA-HMAPJEAMSA-N
MW533.59 g/mol
LogP1.88
Rot. Bonds10

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 24979494) has the molecular formula C28H31N5O6 and a molecular weight of 533.59 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID24979494
Molecular FormulaC28H31N5O6
Molecular Weight533.59 g/mol
Exact Mass533.23
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H31N5O6/c1-18(2)15-32(24-25(29)33(28(38)31-26(24)36)16-21-12-8-5-9-13-21)23(35)17-39-27(37)22(30-19(3)34)14-20-10-6-4-7-11-20/h4-14,18H,15-17,29H2,1-3H3,(H,30,34)(H,31,36,38)/b22-14-
InChIKeyUPUJJENPHZAFJA-HMAPJEAMSA-N
XLogP1.88
TPSA156.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 24979494) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N(CC(C)C)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] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is UPUJJENPHZAFJA-HMAPJEAMSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-18(2)15-32(24-25(29)33(28(38)31-26(24)36)16-21-12-8-5-9-13-21)23(35)17-39-27(37)22(30-19(3)34)14-20-10-6-4-7-11-20/h4-14,18H,15-17,29H2,1-3H3,(H,30,34)(H,31,36,38)/b22-14-.
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 533.59 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 24979494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).