(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C27H29N5O4S — CID 25314516

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 25314516) 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]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25314516
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c1
• InChI: InChI=1S/C27H29N5O4S/c1-35-20-8-4-7-19(15-20)26(27(34)28-16-21-9-5-13-36-21)31(17-22-10-6-14-37-22)25(33)18-32-24-12-3-2-11-23(24)29-30-32/h2-4,6-8,10-12,14-15,21,26H,5,9,13,16-18H2,1H3,(H,28,34)/t21-,26-/m0/s1
• InChIKey: VHWXWVRLWWPVEI-LVXARBLLSA-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]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 25314516) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c1.

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

The InChIKey is VHWXWVRLWWPVEI-LVXARBLLSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-35-20-8-4-7-19(15-20)26(27(34)28-16-21-9-5-13-36-21)31(17-22-10-6-14-37-22)25(33)18-32-24-12-3-2-11-23(24)29-30-32/h2-4,6-8,10-12,14-15,21,26H,5,9,13,16-18H2,1H3,(H,28,34)/t21-,26-/m0/s1.

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide 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]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25314516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).