(2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid

C28H40N4O6S — CID 68666606

About (2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid

(2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid (PubChem CID 68666606) has the molecular formula C28H40N4O6S and a molecular weight of 560.72 g/mol. Its IUPAC name is (2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid.

Molecular Properties

• Compound Name: (2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid
• PubChem CID: 68666606
• Molecular Formula: C28H40N4O6S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.27
• IUPAC Name: (2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid
• SMILES: CCNC(=O)Nc1sc(/C=C(\CC)C(=O)O)cc1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
• InChI: InChI=1S/C28H40N4O6S/c1-5-18(24(34)35)14-20-15-21(22(39-20)30-26(37)29-6-2)23(33)31-12-8-19(9-13-31)32-11-7-10-28(17-32)16-27(3,4)38-25(28)36/h14-15,19H,5-13,16-17H2,1-4H3,(H,34,35)(H2,29,30,37)/b18-14+
• InChIKey: QIUYFBRJZUJTOF-NBVRZTHBSA-N
• XLogP: 4.18
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid?

The IUPAC name of (2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid (CID 68666606) is (2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid.

What is the SMILES notation for (2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid?

The canonical SMILES for (2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid is CCNC(=O)Nc1sc(/C=C(\CC)C(=O)O)cc1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1.

What is the InChIKey of (2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid?

The InChIKey is QIUYFBRJZUJTOF-NBVRZTHBSA-N. The full InChI is InChI=1S/C28H40N4O6S/c1-5-18(24(34)35)14-20-15-21(22(39-20)30-26(37)29-6-2)23(33)31-12-8-19(9-13-31)32-11-7-10-28(17-32)16-27(3,4)38-25(28)36/h14-15,19H,5-13,16-17H2,1-4H3,(H,34,35)(H2,29,30,37)/b18-14+.

What are the key properties of (2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid?

(2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid has a molecular weight of 560.72 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[4-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(ethylcarbamoylamino)thiophen-2-yl]methylidene]butanoic acid is sourced from PubChem (CID 68666606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).