[(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate

C28H44N2O4 — CID 76685131

About [(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate

[(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate (PubChem CID 76685131) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol. Its IUPAC name is [(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate
• PubChem CID: 76685131
• Molecular Formula: C28H44N2O4
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.33
• IUPAC Name: [(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate
• SMILES: CNC(=O)O[C@@H](C)/C=C\C(=O)NC1CCC(C/C=C(C)/C=C/[C@@H]2CC3(CC3)CC(C)(C)O2)CC1
• InChI: InChI=1S/C28H44N2O4/c1-20(7-14-24-18-28(16-17-28)19-27(3,4)34-24)6-9-22-10-12-23(13-11-22)30-25(31)15-8-21(2)33-26(32)29-5/h6-8,14-15,21-24H,9-13,16-19H2,1-5H3,(H,29,32)(H,30,31)/b14-7+,15-8-,20-6+/t21-,22?,23?,24+/m0/s1
• InChIKey: QMDPTIPHYLOXNQ-FQEXZXKOSA-N
• XLogP: 5.59
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate?

The IUPAC name of [(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate (CID 76685131) is [(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate.

What is the SMILES notation for [(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate?

The canonical SMILES for [(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate is CNC(=O)O[C@@H](C)/C=C\C(=O)NC1CCC(C/C=C(C)/C=C/[C@@H]2CC3(CC3)CC(C)(C)O2)CC1.

What is the InChIKey of [(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate?

The InChIKey is QMDPTIPHYLOXNQ-FQEXZXKOSA-N. The full InChI is InChI=1S/C28H44N2O4/c1-20(7-14-24-18-28(16-17-28)19-27(3,4)34-24)6-9-22-10-12-23(13-11-22)30-25(31)15-8-21(2)33-26(32)29-5/h6-8,14-15,21-24H,9-13,16-19H2,1-5H3,(H,29,32)(H,30,31)/b14-7+,15-8-,20-6+/t21-,22?,23?,24+/m0/s1.

What are the key properties of [(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate?

[(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate has a molecular weight of 472.67 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate is sourced from PubChem (CID 76685131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).