(2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H33N3O6S — CID 70674135

About (2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 70674135) has the molecular formula C34H33N3O6S and a molecular weight of 611.72 g/mol. Its IUPAC name is (2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 70674135
• Molecular Formula: C34H33N3O6S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.21
• IUPAC Name: (2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1ccc(CNC(=O)c2nc3cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4ccc5c6c(ccnc46)CCO5)c3s2)cc1
• InChI: InChI=1S/C34H33N3O6S/c1-18-16-23-30(44-32(37-23)31(38)36-17-19-6-8-21(41-5)9-7-19)27(25(18)29(33(39)40)43-34(2,3)4)22-10-11-24-26-20(13-15-42-24)12-14-35-28(22)26/h6-12,14,16,29H,13,15,17H2,1-5H3,(H,36,38)(H,39,40)/t29-/m0/s1
• InChIKey: XMXHIPKUINNGBS-LJAQVGFWSA-N
• XLogP: 6.63
• TPSA: 119.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 70674135) is (2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(CNC(=O)c2nc3cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4ccc5c6c(ccnc46)CCO5)c3s2)cc1.

What is the InChIKey of (2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is XMXHIPKUINNGBS-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H33N3O6S/c1-18-16-23-30(44-32(37-23)31(38)36-17-19-6-8-21(41-5)9-7-19)27(25(18)29(33(39)40)43-34(2,3)4)22-10-11-24-26-20(13-15-42-24)12-14-35-28(22)26/h6-12,14,16,29H,13,15,17H2,1-5H3,(H,36,38)(H,39,40)/t29-/m0/s1.

What are the key properties of (2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 611.72 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(4-methoxyphenyl)methylcarbamoyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 70674135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).