tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate

C26H32N4O7S — CID 177309563

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate (PubChem CID 177309563) has the molecular formula C26H32N4O7S and a molecular weight of 544.63 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate
• PubChem CID: 177309563
• Molecular Formula: C26H32N4O7S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.20
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate
• SMILES: C[C@H](c1ccccc1)n1c(=O)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2cnc(S(C)(=O)=O)nc21
• InChI: InChI=1S/C26H32N4O7S/c1-16(17-12-10-9-11-13-17)29-20(31)14-19(18-15-27-22(28-21(18)29)38(8,34)35)30(23(32)36-25(2,3)4)24(33)37-26(5,6)7/h9-16H,1-8H3/t16-/m1/s1
• InChIKey: RJNWBKPZLPDUAJ-MRXNPFEDSA-N
• XLogP: 4.48
• TPSA: 137.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate (CID 177309563) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate is C[C@H](c1ccccc1)n1c(=O)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2cnc(S(C)(=O)=O)nc21.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate?

The InChIKey is RJNWBKPZLPDUAJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H32N4O7S/c1-16(17-12-10-9-11-13-17)29-20(31)14-19(18-15-27-22(28-21(18)29)38(8,34)35)30(23(32)36-25(2,3)4)24(33)37-26(5,6)7/h9-16H,1-8H3/t16-/m1/s1.

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate has a molecular weight of 544.63 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 177309563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).