tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate

C27H30N6O9 — CID 135054870

About tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate

tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate (PubChem CID 135054870) has the molecular formula C27H30N6O9 and a molecular weight of 582.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate
• PubChem CID: 135054870
• Molecular Formula: C27H30N6O9
• Molecular Weight: 582.57 g/mol
• Exact Mass: 582.21
• IUPAC Name: tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate
• SMILES: COc1ccc(NC(=O)CN(C(=O)Cn2cc(C)c(=O)[nH]c2=O)c2ccccc2NC(=O)OC(C)(C)C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H30N6O9/c1-16-13-31(25(37)30-24(16)36)15-23(35)32(20-9-7-6-8-18(20)29-26(38)42-27(2,3)4)14-22(34)28-19-11-10-17(41-5)12-21(19)33(39)40/h6-13H,14-15H2,1-5H3,(H,28,34)(H,29,38)(H,30,36,37)
• InChIKey: DTFFFPMXCRWUGR-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 194.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate (CID 135054870) is tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate is COc1ccc(NC(=O)CN(C(=O)Cn2cc(C)c(=O)[nH]c2=O)c2ccccc2NC(=O)OC(C)(C)C)c([N+](=O)[O-])c1.

What is the InChIKey of tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate?

The InChIKey is DTFFFPMXCRWUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O9/c1-16-13-31(25(37)30-24(16)36)15-23(35)32(20-9-7-6-8-18(20)29-26(38)42-27(2,3)4)14-22(34)28-19-11-10-17(41-5)12-21(19)33(39)40/h6-13H,14-15H2,1-5H3,(H,28,34)(H,29,38)(H,30,36,37).

What are the key properties of tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate has a molecular weight of 582.57 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]phenyl]carbamate is sourced from PubChem (CID 135054870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).