methyl (E,6S)-7-[[1-[2-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate

C32H38F3N5O6S — CID 167290343

IUPACmethyl (E,6S)-7-[[1-[2-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1C)C(=O)Nc1cccn(CC(=O)NC23CC4CC(C)(C2)C(C)(C4)C3)c1=O
InChIInChI=1S/C32H38F3N5O6S/c1-18-24(47-28(36-18)32(33,34)35)26(44)37-20(8-5-6-10-23(42)46-4)25(43)38-21-9-7-11-40(27(21)45)15-22(41)39-31-14-19-12-29(2,16-31)30(3,13-19)17-31/h6-7,9-11,19-20H,5,8,12-17H2,1-4H3,(H,37,44)(H,38,43)(H,39,41)/b10-6+/t19?,20-,29?,30?,31?/m0/s1
InChIKeyDEDLGNWOIIUDQM-ZHQYYLSZSA-N
MW677.75 g/mol
LogP4.35
Rot. Bonds11

About methyl (E,6S)-7-[[1-[2-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]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-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]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 167290343) has the molecular formula C32H38F3N5O6S and a molecular weight of 677.75 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]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 Namemethyl (E,6S)-7-[[1-[2-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]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 CID167290343
Molecular FormulaC32H38F3N5O6S
Molecular Weight677.75 g/mol
Exact Mass677.25
IUPAC Namemethyl (E,6S)-7-[[1-[2-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1sc(C(F)(F)F)nc1C)C(=O)Nc1cccn(CC(=O)NC23CC4CC(C)(C2)C(C)(C4)C3)c1=O
InChIInChI=1S/C32H38F3N5O6S/c1-18-24(47-28(36-18)32(33,34)35)26(44)37-20(8-5-6-10-23(42)46-4)25(43)38-21-9-7-11-40(27(21)45)15-22(41)39-31-14-19-12-29(2,16-31)30(3,13-19)17-31/h6-7,9-11,19-20H,5,8,12-17H2,1-4H3,(H,37,44)(H,38,43)(H,39,41)/b10-6+/t19?,20-,29?,30?,31?/m0/s1
InChIKeyDEDLGNWOIIUDQM-ZHQYYLSZSA-N
XLogP4.35
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.75
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (E,6S)-7-[[1-[2-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[2-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]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-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]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 167290343) is methyl (E,6S)-7-[[1-[2-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]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-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]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-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]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)NC23CC4CC(C)(C2)C(C)(C4)C3)c1=O.
What is the InChIKey of methyl (E,6S)-7-[[1-[2-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]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 DEDLGNWOIIUDQM-ZHQYYLSZSA-N. The full InChI is InChI=1S/C32H38F3N5O6S/c1-18-24(47-28(36-18)32(33,34)35)26(44)37-20(8-5-6-10-23(42)46-4)25(43)38-21-9-7-11-40(27(21)45)15-22(41)39-31-14-19-12-29(2,16-31)30(3,13-19)17-31/h6-7,9-11,19-20H,5,8,12-17H2,1-4H3,(H,37,44)(H,38,43)(H,39,41)/b10-6+/t19?,20-,29?,30?,31?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]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-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]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 677.75 g/mol, XLogP of 4.35, 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-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]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 167290343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).