2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid

C23H35N3O8 — CID 10028169

About 2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid

2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid (PubChem CID 10028169) has the molecular formula C23H35N3O8 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
• PubChem CID: 10028169
• Molecular Formula: C23H35N3O8
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.24
• IUPAC Name: 2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
• SMILES: Cc1cn([C@@H]2CC[C@@H](CC(=O)O)C[C@H]2NC(=O)OC(C)(C)C)c(=O)n(C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C23H35N3O8/c1-13-12-25(20(31)26(18(13)29)21(32)34-23(5,6)7)16-9-8-14(11-17(27)28)10-15(16)24-19(30)33-22(2,3)4/h12,14-16H,8-11H2,1-7H3,(H,24,30)(H,27,28)/t14-,15-,16-/m1/s1
• InChIKey: WJEFSUYBQQZXHQ-BZUAXINKSA-N
• XLogP: 2.81
• TPSA: 145.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?

The IUPAC name of 2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid (CID 10028169) is 2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?

The canonical SMILES for 2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid is Cc1cn([C@@H]2CC[C@@H](CC(=O)O)C[C@H]2NC(=O)OC(C)(C)C)c(=O)n(C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of 2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?

The InChIKey is WJEFSUYBQQZXHQ-BZUAXINKSA-N. The full InChI is InChI=1S/C23H35N3O8/c1-13-12-25(20(31)26(18(13)29)21(32)34-23(5,6)7)16-9-8-14(11-17(27)28)10-15(16)24-19(30)33-22(2,3)4/h12,14-16H,8-11H2,1-7H3,(H,24,30)(H,27,28)/t14-,15-,16-/m1/s1.

What are the key properties of 2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?

2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid has a molecular weight of 481.55 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 10028169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).