tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate

C26H33FN8O4 — CID 143754080

About tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate

tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate (PubChem CID 143754080) has the molecular formula C26H33FN8O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate
• PubChem CID: 143754080
• Molecular Formula: C26H33FN8O4
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.26
• IUPAC Name: tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate
• SMILES: COc1cc(CNC(=O)c2cc(-c3nnn(CC4CC[C@@H](NC(=O)OC(C)(C)C)C4)n3)nc(C)n2)ccc1F
• InChI: InChI=1S/C26H33FN8O4/c1-15-29-20(12-21(30-15)24(36)28-13-16-7-9-19(27)22(11-16)38-5)23-32-34-35(33-23)14-17-6-8-18(10-17)31-25(37)39-26(2,3)4/h7,9,11-12,17-18H,6,8,10,13-14H2,1-5H3,(H,28,36)(H,31,37)/t17?,18-/m1/s1
• InChIKey: SOYNETHJNOJRNM-QRWMCTBCSA-N
• XLogP: 3.21
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate (CID 143754080) is tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate is COc1cc(CNC(=O)c2cc(-c3nnn(CC4CC[C@@H](NC(=O)OC(C)(C)C)C4)n3)nc(C)n2)ccc1F.

What is the InChIKey of tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate?

The InChIKey is SOYNETHJNOJRNM-QRWMCTBCSA-N. The full InChI is InChI=1S/C26H33FN8O4/c1-15-29-20(12-21(30-15)24(36)28-13-16-7-9-19(27)22(11-16)38-5)23-32-34-35(33-23)14-17-6-8-18(10-17)31-25(37)39-26(2,3)4/h7,9,11-12,17-18H,6,8,10,13-14H2,1-5H3,(H,28,36)(H,31,37)/t17?,18-/m1/s1.

What are the key properties of tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate?

tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate has a molecular weight of 540.60 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate is sourced from PubChem (CID 143754080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).