ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate

C31H51NO4S — CID 175536114

About ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate

ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate (PubChem CID 175536114) has the molecular formula C31H51NO4S and a molecular weight of 533.82 g/mol. Its IUPAC name is ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate
• PubChem CID: 175536114
• Molecular Formula: C31H51NO4S
• Molecular Weight: 533.82 g/mol
• Exact Mass: 533.35
• IUPAC Name: ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate
• SMILES: CCOC(=O)C(CSC(C)CC(=O)C1(C)CCCC(C)=C1C)NC(C)CC(=O)C1(C)CCCC(C)=C1C
• InChI: InChI=1S/C31H51NO4S/c1-10-36-29(35)26(32-22(4)17-27(33)30(8)15-11-13-20(2)24(30)6)19-37-23(5)18-28(34)31(9)16-12-14-21(3)25(31)7/h22-23,26,32H,10-19H2,1-9H3
• InChIKey: BSZVTFSTOPSEBC-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.82
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate?

The IUPAC name of ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate (CID 175536114) is ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate.

What is the SMILES notation for ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate?

The canonical SMILES for ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate is CCOC(=O)C(CSC(C)CC(=O)C1(C)CCCC(C)=C1C)NC(C)CC(=O)C1(C)CCCC(C)=C1C.

What is the InChIKey of ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate?

The InChIKey is BSZVTFSTOPSEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO4S/c1-10-36-29(35)26(32-22(4)17-27(33)30(8)15-11-13-20(2)24(30)6)19-37-23(5)18-28(34)31(9)16-12-14-21(3)25(31)7/h22-23,26,32H,10-19H2,1-9H3.

What are the key properties of ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate?

ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate has a molecular weight of 533.82 g/mol, XLogP of 6.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 175536114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).