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

C28H27N3O9S — CID 98099338

About (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-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-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98099338) has the molecular formula C28H27N3O9S and a molecular weight of 581.60 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-(furan-2-yl)-N-[[(2R)-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-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98099338
• Molecular Formula: C28H27N3O9S
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.15
• IUPAC Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: O=C(NC[C@H]1CCCO1)[C@@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C28H27N3O9S/c32-25(16-31-28(34)20-6-1-2-8-24(20)41(31,35)36)30(15-18-9-10-21-23(13-18)40-17-39-21)26(22-7-4-12-38-22)27(33)29-14-19-5-3-11-37-19/h1-2,4,6-10,12-13,19,26H,3,5,11,14-17H2,(H,29,33)/t19-,26-/m1/s1
• InChIKey: NFPIMTLVORSVDH-NIYFSFCBSA-N
• XLogP: 2.22
• TPSA: 144.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(furan-2-yl)-N-[[(2R)-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-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98099338) is (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(furan-2-yl)-N-[[(2R)-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-(furan-2-yl)-N-[[(2R)-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-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is O=C(NC[C@H]1CCCO1)[C@@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

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-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is NFPIMTLVORSVDH-NIYFSFCBSA-N. The full InChI is InChI=1S/C28H27N3O9S/c32-25(16-31-28(34)20-6-1-2-8-24(20)41(31,35)36)30(15-18-9-10-21-23(13-18)40-17-39-21)26(22-7-4-12-38-22)27(33)29-14-19-5-3-11-37-19/h1-2,4,6-10,12-13,19,26H,3,5,11,14-17H2,(H,29,33)/t19-,26-/m1/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-(furan-2-yl)-N-[[(2R)-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-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 581.60 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98099338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).