(2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide

C34H51N3O3S — CID 159749847

About (2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide

(2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide (PubChem CID 159749847) has the molecular formula C34H51N3O3S and a molecular weight of 581.87 g/mol. Its IUPAC name is (2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide.

Molecular Properties

• Compound Name: (2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide
• PubChem CID: 159749847
• Molecular Formula: C34H51N3O3S
• Molecular Weight: 581.87 g/mol
• Exact Mass: 581.37
• IUPAC Name: (2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide
• SMILES: CCCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN1CCCCC1)[C@@H](C)CC
• InChI: InChI=1S/C34H51N3O3S/c1-6-12-29(39)21-27(23-33-35-31-16-14-26(24(3)4)22-32(31)41-33)34(40)36-30(25(5)7-2)17-15-28(38)13-11-20-37-18-9-8-10-19-37/h11,13-14,16,22,24-25,27,30H,6-10,12,15,17-21,23H2,1-5H3,(H,36,40)/b13-11+/t25-,27-,30+/m0/s1
• InChIKey: LSYBGDCBTKVUGB-DWXHDOPQSA-N
• XLogP: 7.26
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.87
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide?

The IUPAC name of (2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide (CID 159749847) is (2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide.

What is the SMILES notation for (2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide?

The canonical SMILES for (2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide is CCCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN1CCCCC1)[C@@H](C)CC.

What is the InChIKey of (2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide?

The InChIKey is LSYBGDCBTKVUGB-DWXHDOPQSA-N. The full InChI is InChI=1S/C34H51N3O3S/c1-6-12-29(39)21-27(23-33-35-31-16-14-26(24(3)4)22-32(31)41-33)34(40)36-30(25(5)7-2)17-15-28(38)13-11-20-37-18-9-8-10-19-37/h11,13-14,16,22,24-25,27,30H,6-10,12,15,17-21,23H2,1-5H3,(H,36,40)/b13-11+/t25-,27-,30+/m0/s1.

What are the key properties of (2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide?

(2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide has a molecular weight of 581.87 g/mol, XLogP of 7.26, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide is sourced from PubChem (CID 159749847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).