methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate

C31H38F3N5O6S — CID 166455117

About methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate

methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate (PubChem CID 166455117) has the molecular formula C31H38F3N5O6S and a molecular weight of 665.74 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate
• PubChem CID: 166455117
• Molecular Formula: C31H38F3N5O6S
• Molecular Weight: 665.74 g/mol
• Exact Mass: 665.25
• IUPAC Name: methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate
• SMILES: COC(=O)/C=C/CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1C)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O
• InChI: InChI=1S/C31H38F3N5O6S/c1-17-14-19-8-6-9-20(15-19)25(17)38-23(40)16-39-13-7-11-22(29(39)44)37-27(42)21(10-4-5-12-24(41)45-3)36-28(43)26-18(2)35-30(46-26)31(32,33)34/h5,7,11-13,17,19-21,25H,4,6,8-10,14-16H2,1-3H3,(H,36,43)(H,37,42)(H,38,40)/b12-5+/t17?,19?,20?,21-,25?/m0/s1
• InChIKey: CYYOZJOAABDTCG-QPESAWGCSA-N
• XLogP: 4.21
• TPSA: 148.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.74
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate?

The IUPAC name of methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate (CID 166455117) is methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate.

What is the SMILES notation for methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate?

The canonical SMILES for methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1C)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O.

What is the InChIKey of methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate?

The InChIKey is CYYOZJOAABDTCG-QPESAWGCSA-N. The full InChI is InChI=1S/C31H38F3N5O6S/c1-17-14-19-8-6-9-20(15-19)25(17)38-23(40)16-39-13-7-11-22(29(39)44)37-27(42)21(10-4-5-12-24(41)45-3)36-28(43)26-18(2)35-30(46-26)31(32,33)34/h5,7,11-13,17,19-21,25H,4,6,8-10,14-16H2,1-3H3,(H,36,43)(H,37,42)(H,38,40)/b12-5+/t17?,19?,20?,21-,25?/m0/s1.

What are the key properties of methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate?

methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate has a molecular weight of 665.74 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 166455117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).