(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C32H31N5O8S — CID 99654440

About (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 99654440) has the molecular formula C32H31N5O8S and a molecular weight of 645.69 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 99654440
• Molecular Formula: C32H31N5O8S
• Molecular Weight: 645.69 g/mol
• Exact Mass: 645.19
• IUPAC Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: Cn1c([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)nc2ccccc21
• InChI: InChI=1S/C32H31N5O8S/c1-35-24-10-4-3-9-23(24)34-30(35)29(31(39)33-16-21-7-6-14-43-21)36(17-20-12-13-25-26(15-20)45-19-44-25)28(38)18-37-32(40)22-8-2-5-11-27(22)46(37,41)42/h2-5,8-13,15,21,29H,6-7,14,16-19H2,1H3,(H,33,39)/t21-,29+/m0/s1
• InChIKey: KUTRYFNHFDSVRM-KCWXNJEJSA-N
• XLogP: 2.51
• TPSA: 149.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.69
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 99654440) is (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cn1c([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)nc2ccccc21.

What is the InChIKey of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is KUTRYFNHFDSVRM-KCWXNJEJSA-N. The full InChI is InChI=1S/C32H31N5O8S/c1-35-24-10-4-3-9-23(24)34-30(35)29(31(39)33-16-21-7-6-14-43-21)36(17-20-12-13-25-26(15-20)45-19-44-25)28(38)18-37-32(40)22-8-2-5-11-27(22)46(37,41)42/h2-5,8-13,15,21,29H,6-7,14,16-19H2,1H3,(H,33,39)/t21-,29+/m0/s1.

What are the key properties of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 645.69 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 99654440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).