[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate

C27H31N5O7 — CID 24979025

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
SMILESCOc1ccccc1C(=O)NCC(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H31N5O7/c1-17(2)14-31(23-24(28)32(27(37)30-26(23)36)15-18-9-5-4-6-10-18)21(33)16-39-22(34)13-29-25(35)19-11-7-8-12-20(19)38-3/h4-12,17H,13-16,28H2,1-3H3,(H,29,35)(H,30,36,37)
InChIKeyNOIAOUFOXZQUEN-UHFFFAOYSA-N
MW537.57 g/mol
LogP1.14
Rot. Bonds11

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate (PubChem CID 24979025) has the molecular formula C27H31N5O7 and a molecular weight of 537.57 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
PubChem CID24979025
Molecular FormulaC27H31N5O7
Molecular Weight537.57 g/mol
Exact Mass537.22
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
SMILESCOc1ccccc1C(=O)NCC(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H31N5O7/c1-17(2)14-31(23-24(28)32(27(37)30-26(23)36)15-18-9-5-4-6-10-18)21(33)16-39-22(34)13-29-25(35)19-11-7-8-12-20(19)38-3/h4-12,17H,13-16,28H2,1-3H3,(H,29,35)(H,30,36,37)
InChIKeyNOIAOUFOXZQUEN-UHFFFAOYSA-N
XLogP1.14
TPSA165.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate (CID 24979025) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate is COc1ccccc1C(=O)NCC(=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] 2-[(2-methoxybenzoyl)amino]acetate?
The InChIKey is NOIAOUFOXZQUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O7/c1-17(2)14-31(23-24(28)32(27(37)30-26(23)36)15-18-9-5-4-6-10-18)21(33)16-39-22(34)13-29-25(35)19-11-7-8-12-20(19)38-3/h4-12,17H,13-16,28H2,1-3H3,(H,29,35)(H,30,36,37).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate has a molecular weight of 537.57 g/mol, XLogP of 1.14, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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] 2-[(2-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 24979025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).