8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid

C34H43N5O7S — CID 167304067

About 8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid

8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid (PubChem CID 167304067) has the molecular formula C34H43N5O7S and a molecular weight of 665.81 g/mol. Its IUPAC name is 8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid
• PubChem CID: 167304067
• Molecular Formula: C34H43N5O7S
• Molecular Weight: 665.81 g/mol
• Exact Mass: 665.29
• IUPAC Name: 8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid
• SMILES: COC(=O)[C@H](CCNC(=O)CCCCc1ccc2c(n1)NCCC2)NC(=O)c1nc2ccc(CCCC(=O)CCCC(=O)O)cc2s1
• InChI: InChI=1S/C34H43N5O7S/c1-46-34(45)27(18-20-35-29(41)12-3-2-9-24-16-15-23-8-6-19-36-31(23)37-24)38-32(44)33-39-26-17-14-22(21-28(26)47-33)7-4-10-25(40)11-5-13-30(42)43/h14-17,21,27H,2-13,18-20H2,1H3,(H,35,41)(H,36,37)(H,38,44)(H,42,43)/t27-/m0/s1
• InChIKey: JDQFPEFBXMYCOO-MHZLTWQESA-N
• XLogP: 4.39
• TPSA: 176.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.81
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid?

The IUPAC name of 8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid (CID 167304067) is 8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid.

What is the SMILES notation for 8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid?

The canonical SMILES for 8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid is COC(=O)[C@H](CCNC(=O)CCCCc1ccc2c(n1)NCCC2)NC(=O)c1nc2ccc(CCCC(=O)CCCC(=O)O)cc2s1.

What is the InChIKey of 8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid?

The InChIKey is JDQFPEFBXMYCOO-MHZLTWQESA-N. The full InChI is InChI=1S/C34H43N5O7S/c1-46-34(45)27(18-20-35-29(41)12-3-2-9-24-16-15-23-8-6-19-36-31(23)37-24)38-32(44)33-39-26-17-14-22(21-28(26)47-33)7-4-10-25(40)11-5-13-30(42)43/h14-17,21,27H,2-13,18-20H2,1H3,(H,35,41)(H,36,37)(H,38,44)(H,42,43)/t27-/m0/s1.

What are the key properties of 8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid?

8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid has a molecular weight of 665.81 g/mol, XLogP of 4.39, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[[(2S)-1-methoxy-1-oxo-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butan-2-yl]carbamoyl]-1,3-benzothiazol-6-yl]-5-oxooctanoic acid is sourced from PubChem (CID 167304067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).