2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide

C27H34N6O6S2 — CID 11039306

About 2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide

2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide (PubChem CID 11039306) has the molecular formula C27H34N6O6S2 and a molecular weight of 602.74 g/mol. Its IUPAC name is 2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide
• PubChem CID: 11039306
• Molecular Formula: C27H34N6O6S2
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.20
• IUPAC Name: 2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)CNC(C)=O)C(=O)c2nc3ccccc3s2)c(C)c1C
• InChI: InChI=1S/C27H34N6O6S2/c1-15-13-21(39-5)16(2)17(3)25(15)41(37,38)33-27(28)29-12-8-10-20(31-23(35)14-30-18(4)34)24(36)26-32-19-9-6-7-11-22(19)40-26/h6-7,9,11,13,20H,8,10,12,14H2,1-5H3,(H,30,34)(H,31,35)(H3,28,29,33)/t20-/m0/s1
• InChIKey: AGFFLFKSHHUKAZ-FQEVSTJZSA-N
• XLogP: 2.11
• TPSA: 181.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide?

The IUPAC name of 2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide (CID 11039306) is 2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide.

What is the SMILES notation for 2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide?

The canonical SMILES for 2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)CNC(C)=O)C(=O)c2nc3ccccc3s2)c(C)c1C.

What is the InChIKey of 2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide?

The InChIKey is AGFFLFKSHHUKAZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H34N6O6S2/c1-15-13-21(39-5)16(2)17(3)25(15)41(37,38)33-27(28)29-12-8-10-20(31-23(35)14-30-18(4)34)24(36)26-32-19-9-6-7-11-22(19)40-26/h6-7,9,11,13,20H,8,10,12,14H2,1-5H3,(H,30,34)(H,31,35)(H3,28,29,33)/t20-/m0/s1.

What are the key properties of 2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide?

2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide has a molecular weight of 602.74 g/mol, XLogP of 2.11, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 11039306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).