(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide

C27H29N5O3S — CID 1167243

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide (PubChem CID 1167243) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
• PubChem CID: 1167243
• Molecular Formula: C27H29N5O3S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.20
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
• SMILES: O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C27H29N5O3S/c33-21-14-12-19(13-15-21)26(27(35)28-20-7-2-1-3-8-20)31(17-22-9-6-16-36-22)25(34)18-32-24-11-5-4-10-23(24)29-30-32/h4-6,9-16,20,26,33H,1-3,7-8,17-18H2,(H,28,35)/t26-/m0/s1
• InChIKey: UEDIJLQWVZCLFO-SANMLTNESA-N
• XLogP: 4.42
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide (CID 1167243) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide is O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide?

The InChIKey is UEDIJLQWVZCLFO-SANMLTNESA-N. The full InChI is InChI=1S/C27H29N5O3S/c33-21-14-12-19(13-15-21)26(27(35)28-20-7-2-1-3-8-20)31(17-22-9-6-16-36-22)25(34)18-32-24-11-5-4-10-23(24)29-30-32/h4-6,9-16,20,26,33H,1-3,7-8,17-18H2,(H,28,35)/t26-/m0/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide has a molecular weight of 503.63 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 1167243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).