(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C28H31N5O5 — CID 25313750

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 25313750) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25313750
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(C)o1
• InChI: InChI=1S/C28H31N5O5/c1-19-13-14-25(38-19)27(28(35)29-16-21-9-7-15-37-21)32(17-20-8-3-6-12-24(20)36-2)26(34)18-33-23-11-5-4-10-22(23)30-31-33/h3-6,8,10-14,21,27H,7,9,15-18H2,1-2H3,(H,29,35)/t21-,27+/m0/s1
• InChIKey: ZCJNYRVJIASPLB-KDYSTLNUSA-N
• XLogP: 3.41
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 25313750) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(C)o1.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is ZCJNYRVJIASPLB-KDYSTLNUSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-19-13-14-25(38-19)27(28(35)29-16-21-9-7-15-37-21)32(17-20-8-3-6-12-24(20)36-2)26(34)18-33-23-11-5-4-10-22(23)30-31-33/h3-6,8,10-14,21,27H,7,9,15-18H2,1-2H3,(H,29,35)/t21-,27+/m0/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 517.59 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25313750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).