[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate

C28H27N5O6 — CID 25163471

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
SMILESCCN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H27N5O6/c1-2-32(24-25(29)33(28(38)31-27(24)37)16-18-8-4-3-5-9-18)22(34)17-39-23(35)15-30-26(36)21-13-12-19-10-6-7-11-20(19)14-21/h3-14H,2,15-17,29H2,1H3,(H,30,36)(H,31,37,38)
InChIKeyKXPGPGKDOQHVRH-UHFFFAOYSA-N
MW529.55 g/mol
LogP1.65
Rot. Bonds9

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate (PubChem CID 25163471) has the molecular formula C28H27N5O6 and a molecular weight of 529.55 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
PubChem CID25163471
Molecular FormulaC28H27N5O6
Molecular Weight529.55 g/mol
Exact Mass529.20
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
SMILESCCN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H27N5O6/c1-2-32(24-25(29)33(28(38)31-27(24)37)16-18-8-4-3-5-9-18)22(34)17-39-23(35)15-30-26(36)21-13-12-19-10-6-7-11-20(19)14-21/h3-14H,2,15-17,29H2,1H3,(H,30,36)(H,31,37,38)
InChIKeyKXPGPGKDOQHVRH-UHFFFAOYSA-N
XLogP1.65
TPSA156.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate (CID 25163471) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate is CCN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate?
The InChIKey is KXPGPGKDOQHVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O6/c1-2-32(24-25(29)33(28(38)31-27(24)37)16-18-8-4-3-5-9-18)22(34)17-39-23(35)15-30-26(36)21-13-12-19-10-6-7-11-20(19)14-21/h3-14H,2,15-17,29H2,1H3,(H,30,36)(H,31,37,38).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate has a molecular weight of 529.55 g/mol, XLogP of 1.65, 9 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)-ethylamino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate is sourced from PubChem (CID 25163471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).