methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate

C38H32N6O8 — CID 10723395

About methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate

methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate (PubChem CID 10723395) has the molecular formula C38H32N6O8 and a molecular weight of 700.71 g/mol. Its IUPAC name is methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate
• PubChem CID: 10723395
• Molecular Formula: C38H32N6O8
• Molecular Weight: 700.71 g/mol
• Exact Mass: 700.23
• IUPAC Name: methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate
• SMILES: COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(N)c4)ncc(NC(=O)OCc4ccccc4)c3=O)nc2c1
• InChI: InChI=1S/C38H32N6O8/c1-50-37(48)26-15-16-31-28(19-26)42-35(52-31)33(46)29(17-23-9-4-2-5-10-23)41-32(45)21-44-34(25-13-8-14-27(39)18-25)40-20-30(36(44)47)43-38(49)51-22-24-11-6-3-7-12-24/h2-16,18-20,29H,17,21-22,39H2,1H3,(H,41,45)(H,43,49)
• InChIKey: DUEBGLUMQAWDSS-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 197.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.71
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate?

The IUPAC name of methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate (CID 10723395) is methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate.

What is the SMILES notation for methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate?

The canonical SMILES for methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(N)c4)ncc(NC(=O)OCc4ccccc4)c3=O)nc2c1.

What is the InChIKey of methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate?

The InChIKey is DUEBGLUMQAWDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N6O8/c1-50-37(48)26-15-16-31-28(19-26)42-35(52-31)33(46)29(17-23-9-4-2-5-10-23)41-32(45)21-44-34(25-13-8-14-27(39)18-25)40-20-30(36(44)47)43-38(49)51-22-24-11-6-3-7-12-24/h2-16,18-20,29H,17,21-22,39H2,1H3,(H,41,45)(H,43,49).

What are the key properties of methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate?

methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate has a molecular weight of 700.71 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[2-[2-(3-aminophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 10723395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).