ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate

C30H33N3O4S — CID 161212816

About ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate

ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate (PubChem CID 161212816) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate.

Molecular Properties

• Compound Name: ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate
• PubChem CID: 161212816
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate
• SMILES: CCOC(=O)CCCC(=O)c1ccc(N[C@H](COc2ccc(-c3nc4ccccc4s3)cn2)C(C)C)cc1
• InChI: InChI=1S/C30H33N3O4S/c1-4-36-29(35)11-7-9-26(34)21-12-15-23(16-13-21)32-25(20(2)3)19-37-28-17-14-22(18-31-28)30-33-24-8-5-6-10-27(24)38-30/h5-6,8,10,12-18,20,25,32H,4,7,9,11,19H2,1-3H3/t25-/m1/s1
• InChIKey: UWLSWCVZTFBUNH-RUZDIDTESA-N
• XLogP: 6.79
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate?

The IUPAC name of ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate (CID 161212816) is ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate.

What is the SMILES notation for ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate?

The canonical SMILES for ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate is CCOC(=O)CCCC(=O)c1ccc(N[C@H](COc2ccc(-c3nc4ccccc4s3)cn2)C(C)C)cc1.

What is the InChIKey of ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate?

The InChIKey is UWLSWCVZTFBUNH-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-4-36-29(35)11-7-9-26(34)21-12-15-23(16-13-21)32-25(20(2)3)19-37-28-17-14-22(18-31-28)30-33-24-8-5-6-10-27(24)38-30/h5-6,8,10,12-18,20,25,32H,4,7,9,11,19H2,1-3H3/t25-/m1/s1.

What are the key properties of ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate?

ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate has a molecular weight of 531.68 g/mol, XLogP of 6.79, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[[(2S)-1-[[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]oxy]-3-methylbutan-2-yl]amino]phenyl]-5-oxopentanoate is sourced from PubChem (CID 161212816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).