(3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide

C36H55N5O6 — CID 58908825

About (3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide

(3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide (PubChem CID 58908825) has the molecular formula C36H55N5O6 and a molecular weight of 653.87 g/mol. Its IUPAC name is (3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide.

Molecular Properties

• Compound Name: (3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
• PubChem CID: 58908825
• Molecular Formula: C36H55N5O6
• Molecular Weight: 653.87 g/mol
• Exact Mass: 653.42
• IUPAC Name: (3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
• SMILES: CC1(C)C[C@H]2[C@H](CN(C(=O)[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)C3CCCCC3)[C@@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)O1
• InChI: InChI=1S/C36H55N5O6/c1-35(2)18-25-27(47-35)19-41(29(25)32(44)38-26(30(42)31(37)43)14-20-7-6-8-20)33(45)28(24-9-4-3-5-10-24)39-34(46)40-36-15-21-11-22(16-36)13-23(12-21)17-36/h20-29H,3-19H2,1-2H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t21?,22?,23?,25-,26?,27-,28-,29-,36?/m0/s1
• InChIKey: JCSRWEZFFJJIAE-ZUMMHXPCSA-N
• XLogP: 3.33
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.87
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?

The IUPAC name of (3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide (CID 58908825) is (3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide.

What is the SMILES notation for (3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?

The canonical SMILES for (3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide is CC1(C)C[C@H]2[C@H](CN(C(=O)[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)C3CCCCC3)[C@@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)O1.

What is the InChIKey of (3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?

The InChIKey is JCSRWEZFFJJIAE-ZUMMHXPCSA-N. The full InChI is InChI=1S/C36H55N5O6/c1-35(2)18-25-27(47-35)19-41(29(25)32(44)38-26(30(42)31(37)43)14-20-7-6-8-20)33(45)28(24-9-4-3-5-10-24)39-34(46)40-36-15-21-11-22(16-36)13-23(12-21)17-36/h20-29H,3-19H2,1-2H3,(H2,37,43)(H,38,44)(H2,39,40,46)/t21?,22?,23?,25-,26?,27-,28-,29-,36?/m0/s1.

What are the key properties of (3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?

(3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide has a molecular weight of 653.87 g/mol, XLogP of 3.33, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,6aR)-5-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide is sourced from PubChem (CID 58908825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).