(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid

C39H66N6O12 — CID 158080391

About (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid (PubChem CID 158080391) has the molecular formula C39H66N6O12 and a molecular weight of 810.99 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid
• PubChem CID: 158080391
• Molecular Formula: C39H66N6O12
• Molecular Weight: 810.99 g/mol
• Exact Mass: 810.47
• IUPAC Name: (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid
• SMILES: COCCO[C@@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1.COCCO[C@@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](NC(=O)OC(C)(C)C)[C@H]2NC(C)=O)C1
• InChI: InChI=1S/C22H37N3O7.C17H29N3O5/c1-14(26)23-19-17(24-21(29)32-22(2,3)4)11-15(20(27)28)12-18(19)25-8-6-7-16(13-25)31-10-9-30-5;1-11(21)19-16-14(18)8-12(17(22)23)9-15(16)20-5-3-4-13(10-20)25-7-6-24-2/h12,16-19H,6-11,13H2,1-5H3,(H,23,26)(H,24,29)(H,27,28);9,13-16H,3-8,10,18H2,1-2H3,(H,19,21)(H,22,23)/t16-,17+,18-,19-;13-,14+,15-,16-/m11/s1
• InChIKey: FMWOXHWSMPKWSX-QQSBUIGOSA-N
• XLogP: 1.02
• TPSA: 240.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.99
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid?

The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid (CID 158080391) is (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid.

What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid?

The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid is COCCO[C@@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1.COCCO[C@@H]1CCCN([C@@H]2C=C(C(=O)O)C[C@H](NC(=O)OC(C)(C)C)[C@H]2NC(C)=O)C1.

What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid?

The InChIKey is FMWOXHWSMPKWSX-QQSBUIGOSA-N. The full InChI is InChI=1S/C22H37N3O7.C17H29N3O5/c1-14(26)23-19-17(24-21(29)32-22(2,3)4)11-15(20(27)28)12-18(19)25-8-6-7-16(13-25)31-10-9-30-5;1-11(21)19-16-14(18)8-12(17(22)23)9-15(16)20-5-3-4-13(10-20)25-7-6-24-2/h12,16-19H,6-11,13H2,1-5H3,(H,23,26)(H,24,29)(H,27,28);9,13-16H,3-8,10,18H2,1-2H3,(H,19,21)(H,22,23)/t16-,17+,18-,19-;13-,14+,15-,16-/m11/s1.

What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid?

(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid has a molecular weight of 810.99 g/mol, XLogP of 1.02, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid;(3R,4R,5S)-4-acetamido-3-[(3R)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 158080391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).