(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide

C29H33N5O6S — CID 98098057

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 98098057) has the molecular formula C29H33N5O6S and a molecular weight of 579.68 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 98098057
• Molecular Formula: C29H33N5O6S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.22
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC
• InChI: InChI=1S/C29H33N5O6S/c1-37-24-14-19(15-25(38-2)28(24)39-3)27(29(36)30-16-20-8-6-12-40-20)33(17-21-9-7-13-41-21)26(35)18-34-23-11-5-4-10-22(23)31-32-34/h4-5,7,9-11,13-15,20,27H,6,8,12,16-18H2,1-3H3,(H,30,36)/t20-,27-/m1/s1
• InChIKey: ZNNMMANATMOFKC-NFQMXDRXSA-N
• XLogP: 3.58
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 98098057) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc(OC)c1OC.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?

The InChIKey is ZNNMMANATMOFKC-NFQMXDRXSA-N. The full InChI is InChI=1S/C29H33N5O6S/c1-37-24-14-19(15-25(38-2)28(24)39-3)27(29(36)30-16-20-8-6-12-40-20)33(17-21-9-7-13-41-21)26(35)18-34-23-11-5-4-10-22(23)31-32-34/h4-5,7,9-11,13-15,20,27H,6,8,12,16-18H2,1-3H3,(H,30,36)/t20-,27-/m1/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 579.68 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 98098057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).