(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide

C27H33FN6O4 — CID 40586667

About (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide

(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide (PubChem CID 40586667) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 40586667
• Molecular Formula: C27H33FN6O4
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.25
• IUPAC Name: (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide
• SMILES: CC(C)CCNC(=O)[C@H](c1ccc(O)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C27H33FN6O4/c1-18(2)13-14-29-27(37)25(19-7-11-22(35)12-8-19)33(16-23-4-3-15-38-23)24(36)17-34-31-26(30-32-34)20-5-9-21(28)10-6-20/h5-12,18,23,25,35H,3-4,13-17H2,1-2H3,(H,29,37)/t23-,25-/m0/s1
• InChIKey: RISHWMHDMZJFLP-ZCYQVOJMSA-N
• XLogP: 3.10
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide?

The IUPAC name of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide (CID 40586667) is (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide.

What is the SMILES notation for (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide?

The canonical SMILES for (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)[C@H](c1ccc(O)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1.

What is the InChIKey of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide?

The InChIKey is RISHWMHDMZJFLP-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-18(2)13-14-29-27(37)25(19-7-11-22(35)12-8-19)33(16-23-4-3-15-38-23)24(36)17-34-31-26(30-32-34)20-5-9-21(28)10-6-20/h5-12,18,23,25,35H,3-4,13-17H2,1-2H3,(H,29,37)/t23-,25-/m0/s1.

What are the key properties of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide?

(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 524.60 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 40586667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).