4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid

C27H40N6O3S — CID 166106793

About 4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid

4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid (PubChem CID 166106793) has the molecular formula C27H40N6O3S and a molecular weight of 528.72 g/mol. Its IUPAC name is 4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid
• PubChem CID: 166106793
• Molecular Formula: C27H40N6O3S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.29
• IUPAC Name: 4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid
• SMILES: CCc1ccc(CCCCN(CCNC(C)=O)CCC(Nc2nc3c(s2)C=CCC3)C(=O)O)nc1NC
• InChI: InChI=1S/C27H40N6O3S/c1-4-20-12-13-21(30-25(20)28-3)9-7-8-16-33(18-15-29-19(2)34)17-14-23(26(35)36)32-27-31-22-10-5-6-11-24(22)37-27/h6,11-13,23H,4-5,7-10,14-18H2,1-3H3,(H,28,30)(H,29,34)(H,31,32)(H,35,36)
• InChIKey: BVJFRXMEKNVRSL-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid?

The IUPAC name of 4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid (CID 166106793) is 4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid.

What is the SMILES notation for 4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid?

The canonical SMILES for 4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid is CCc1ccc(CCCCN(CCNC(C)=O)CCC(Nc2nc3c(s2)C=CCC3)C(=O)O)nc1NC.

What is the InChIKey of 4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid?

The InChIKey is BVJFRXMEKNVRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O3S/c1-4-20-12-13-21(30-25(20)28-3)9-7-8-16-33(18-15-29-19(2)34)17-14-23(26(35)36)32-27-31-22-10-5-6-11-24(22)37-27/h6,11-13,23H,4-5,7-10,14-18H2,1-3H3,(H,28,30)(H,29,34)(H,31,32)(H,35,36).

What are the key properties of 4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid?

4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid has a molecular weight of 528.72 g/mol, XLogP of 3.82, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid is sourced from PubChem (CID 166106793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).