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

C27H30F2N6O3 — CID 25447305

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

(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide (PubChem CID 25447305) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
• PubChem CID: 25447305
• Molecular Formula: C27H30F2N6O3
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.23
• IUPAC Name: (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
• SMILES: O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C27H30F2N6O3/c28-20-11-7-18(8-12-20)25(27(37)30-22-4-1-2-5-22)34(16-23-6-3-15-38-23)24(36)17-35-32-26(31-33-35)19-9-13-21(29)14-10-19/h7-14,22-23,25H,1-6,15-17H2,(H,30,37)/t23-,25-/m0/s1
• InChIKey: FSSLRGBKMDKVCE-ZCYQVOJMSA-N
• XLogP: 3.43
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide (CID 25447305) is (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide.

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

The canonical SMILES for (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide is O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1.

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

The InChIKey is FSSLRGBKMDKVCE-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c28-20-11-7-18(8-12-20)25(27(37)30-22-4-1-2-5-22)34(16-23-6-3-15-38-23)24(36)17-35-32-26(31-33-35)19-9-13-21(29)14-10-19/h7-14,22-23,25H,1-6,15-17H2,(H,30,37)/t23-,25-/m0/s1.

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

(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide has a molecular weight of 524.57 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide is sourced from PubChem (CID 25447305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).