(2S)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C30H30ClN3O7S — CID 98099345

About (2S)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2S)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98099345) has the molecular formula C30H30ClN3O7S and a molecular weight of 612.10 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98099345
• Molecular Formula: C30H30ClN3O7S
• Molecular Weight: 612.10 g/mol
• Exact Mass: 611.15
• IUPAC Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
• InChI: InChI=1S/C30H30ClN3O7S/c1-40-22-10-6-9-20(16-22)28(29(36)32-17-23-11-7-15-41-23)33(18-21-8-2-4-13-25(21)31)27(35)19-34-30(37)24-12-3-5-14-26(24)42(34,38)39/h2-6,8-10,12-14,16,23,28H,7,11,15,17-19H2,1H3,(H,32,36)/t23-,28+/m1/s1
• InChIKey: DKGJDXMYZSXFHU-LXFBAYGMSA-N
• XLogP: 3.56
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.10
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98099345) is (2S)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1.

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

The InChIKey is DKGJDXMYZSXFHU-LXFBAYGMSA-N. The full InChI is InChI=1S/C30H30ClN3O7S/c1-40-22-10-6-9-20(16-22)28(29(36)32-17-23-11-7-15-41-23)33(18-21-8-2-4-13-25(21)31)27(35)19-34-30(37)24-12-3-5-14-26(24)42(34,38)39/h2-6,8-10,12-14,16,23,28H,7,11,15,17-19H2,1H3,(H,32,36)/t23-,28+/m1/s1.

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

(2S)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 612.10 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98099345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).