tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate

C45H48N6O8 — CID 24786298

About tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate

tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate (PubChem CID 24786298) has the molecular formula C45H48N6O8 and a molecular weight of 800.91 g/mol. Its IUPAC name is tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate
• PubChem CID: 24786298
• Molecular Formula: C45H48N6O8
• Molecular Weight: 800.91 g/mol
• Exact Mass: 800.35
• IUPAC Name: tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate
• SMILES: Cn1c(=O)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2c(OCc3ccccc3)nc(N(C(=O)OC(C)(C)C)c3ccc(-c4cccc5ccccc45)cc3)nc21
• InChI: InChI=1S/C45H48N6O8/c1-43(2,3)57-40(53)50(31-25-23-30(24-26-31)33-22-16-20-29-19-14-15-21-32(29)33)38-46-35-34(37(48-38)56-27-28-17-12-11-13-18-28)36(47-39(52)49(35)10)51(41(54)58-44(4,5)6)42(55)59-45(7,8)9/h11-26H,27H2,1-10H3
• InChIKey: PAXRYFCXUJPVGD-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 155.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.91
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate?

The IUPAC name of tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate (CID 24786298) is tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate.

What is the SMILES notation for tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate?

The canonical SMILES for tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate is Cn1c(=O)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2c(OCc3ccccc3)nc(N(C(=O)OC(C)(C)C)c3ccc(-c4cccc5ccccc45)cc3)nc21.

What is the InChIKey of tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate?

The InChIKey is PAXRYFCXUJPVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N6O8/c1-43(2,3)57-40(53)50(31-25-23-30(24-26-31)33-22-16-20-29-19-14-15-21-32(29)33)38-46-35-34(37(48-38)56-27-28-17-12-11-13-18-28)36(47-39(52)49(35)10)51(41(54)58-44(4,5)6)42(55)59-45(7,8)9/h11-26H,27H2,1-10H3.

What are the key properties of tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate?

tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate has a molecular weight of 800.91 g/mol, XLogP of 9.87, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate is sourced from PubChem (CID 24786298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).