(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide

C27H29N5O4S — CID 25314029

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 25314029) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
• PubChem CID: 25314029
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
• SMILES: COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1
• InChI: InChI=1S/C27H29N5O4S/c1-35-20-12-10-19(11-13-20)17-31(25(33)18-32-23-8-3-2-7-22(23)29-30-32)26(24-9-5-15-37-24)27(34)28-16-21-6-4-14-36-21/h2-3,5,7-13,15,21,26H,4,6,14,16-18H2,1H3,(H,28,34)/t21-,26-/m1/s1
• InChIKey: YWYVOSJDERBJPH-QFQXNSOFSA-N
• XLogP: 3.57
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide (CID 25314029) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide.

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

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide is COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1.

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

The InChIKey is YWYVOSJDERBJPH-QFQXNSOFSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-35-20-12-10-19(11-13-20)17-31(25(33)18-32-23-8-3-2-7-22(23)29-30-32)26(24-9-5-15-37-24)27(34)28-16-21-6-4-14-36-21/h2-3,5,7-13,15,21,26H,4,6,14,16-18H2,1H3,(H,28,34)/t21-,26-/m1/s1.

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 519.63 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 25314029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).