(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C28H31N5O4S — CID 98098339

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098339) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98098339
• Molecular Formula: C28H31N5O4S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.21
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2sccc2C)cc1
• InChI: InChI=1S/C28H31N5O4S/c1-19-13-15-38-27(19)26(28(35)29-16-22-6-5-14-37-22)32(17-20-9-11-21(36-2)12-10-20)25(34)18-33-24-8-4-3-7-23(24)30-31-33/h3-4,7-13,15,22,26H,5-6,14,16-18H2,1-2H3,(H,29,35)/t22-,26-/m0/s1
• InChIKey: OWFQYZXLPITJSU-NVQXNPDNSA-N
• XLogP: 3.88
• TPSA: 98.58 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	533.65
LogP ≤ 5	3.88
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]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98098339) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2sccc2C)cc1.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is OWFQYZXLPITJSU-NVQXNPDNSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-19-13-15-38-27(19)26(28(35)29-16-22-6-5-14-37-22)32(17-20-9-11-21(36-2)12-10-20)25(34)18-33-24-8-4-3-7-23(24)30-31-33/h3-4,7-13,15,22,26H,5-6,14,16-18H2,1-2H3,(H,29,35)/t22-,26-/m0/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 533.65 g/mol, XLogP of 3.88, 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]-[(4-methoxyphenyl)methyl]amino]-2-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).