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

C31H51NO4S — CID 175447072

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

ethyl 2-[[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate (PubChem CID 175447072) has the molecular formula C31H51NO4S and a molecular weight of 533.82 g/mol. Its IUPAC name is ethyl 2-[[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate
• PubChem CID: 175447072
• Molecular Formula: C31H51NO4S
• Molecular Weight: 533.82 g/mol
• Exact Mass: 533.35
• IUPAC Name: ethyl 2-[[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate
• SMILES: CCOC(=O)C(CSC(C)CC(=O)C1(C)CCC=CC1(C)C)NC(C)CC(=O)C1(C)CCC=CC1(C)C
• InChI: InChI=1S/C31H51NO4S/c1-10-36-27(35)24(32-22(2)19-25(33)30(8)17-13-11-15-28(30,4)5)21-37-23(3)20-26(34)31(9)18-14-12-16-29(31,6)7/h11-12,15-16,22-24,32H,10,13-14,17-21H2,1-9H3
• InChIKey: VRNFXLWMXFHRFT-UHFFFAOYSA-N
• XLogP: 6.70
• 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	6.70
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-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate?

The IUPAC name of ethyl 2-[[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate (CID 175447072) is ethyl 2-[[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate.

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

The canonical SMILES for ethyl 2-[[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate is CCOC(=O)C(CSC(C)CC(=O)C1(C)CCC=CC1(C)C)NC(C)CC(=O)C1(C)CCC=CC1(C)C.

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

The InChIKey is VRNFXLWMXFHRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO4S/c1-10-36-27(35)24(32-22(2)19-25(33)30(8)17-13-11-15-28(30,4)5)21-37-23(3)20-26(34)31(9)18-14-12-16-29(31,6)7/h11-12,15-16,22-24,32H,10,13-14,17-21H2,1-9H3.

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

ethyl 2-[[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate has a molecular weight of 533.82 g/mol, XLogP of 6.70, 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-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 175447072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).