(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide

C30H32N6O7S — CID 98088843

About (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide

(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 98088843) has the molecular formula C30H32N6O7S and a molecular weight of 620.69 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
• PubChem CID: 98088843
• Molecular Formula: C30H32N6O7S
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.21
• IUPAC Name: (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1OC
• InChI: InChI=1S/C30H32N6O7S/c1-39-22-10-8-20(14-24(22)40-2)29-32-34-36(33-29)17-27(37)35(16-19-7-9-23-25(13-19)43-18-42-23)28(26-6-4-12-44-26)30(38)31-15-21-5-3-11-41-21/h4,6-10,12-14,21,28H,3,5,11,15-18H2,1-2H3,(H,31,38)/t21-,28+/m0/s1
• InChIKey: KWSMRRZJSBZARQ-RBTNQOKQSA-N
• XLogP: 3.21
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.69
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide (CID 98088843) is (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide is COc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C(=O)NC[C@@H]3CCCO3)c3cccs3)n2)cc1OC.

What is the InChIKey of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The InChIKey is KWSMRRZJSBZARQ-RBTNQOKQSA-N. The full InChI is InChI=1S/C30H32N6O7S/c1-39-22-10-8-20(14-24(22)40-2)29-32-34-36(33-29)17-27(37)35(16-19-7-9-23-25(13-19)43-18-42-23)28(26-6-4-12-44-26)30(38)31-15-21-5-3-11-41-21/h4,6-10,12-14,21,28H,3,5,11,15-18H2,1-2H3,(H,31,38)/t21-,28+/m0/s1.

What are the key properties of (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 620.69 g/mol, XLogP of 3.21, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 98088843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).