(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide

C30H33FN6O4 — CID 1142917

About (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide

(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide (PubChem CID 1142917) has the molecular formula C30H33FN6O4 and a molecular weight of 560.63 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide
• PubChem CID: 1142917
• Molecular Formula: C30H33FN6O4
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.25
• IUPAC Name: (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide
• SMILES: COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H33FN6O4/c1-20-8-17-26(41-20)29-33-35-37(34-29)19-27(38)36(18-21-9-15-25(40-2)16-10-21)28(22-11-13-23(31)14-12-22)30(39)32-24-6-4-3-5-7-24/h8-17,24,28H,3-7,18-19H2,1-2H3,(H,32,39)/t28-/m0/s1
• InChIKey: XPTZISASUIPKPW-NDEPHWFRSA-N
• XLogP: 4.61
• TPSA: 115.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide (CID 1142917) is (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide.

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

The canonical SMILES for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide is COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1.

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

The InChIKey is XPTZISASUIPKPW-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-20-8-17-26(41-20)29-33-35-37(34-29)19-27(38)36(18-21-9-15-25(40-2)16-10-21)28(22-11-13-23(31)14-12-22)30(39)32-24-6-4-3-5-7-24/h8-17,24,28H,3-7,18-19H2,1-2H3,(H,32,39)/t28-/m0/s1.

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

(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide has a molecular weight of 560.63 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide is sourced from PubChem (CID 1142917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).