1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide

C31H47N5O5 — CID 76749525

About 1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide

1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 76749525) has the molecular formula C31H47N5O5 and a molecular weight of 569.75 g/mol. Its IUPAC name is 1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 76749525
• Molecular Formula: C31H47N5O5
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.36
• IUPAC Name: 1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide
• SMILES: NC(=O)C(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)C(NC(=O)NC12CC3CC(CC(C3)C1)C2)C1CCCCC1
• InChI: InChI=1S/C31H47N5O5/c32-27(38)26(37)23(14-18-8-9-18)33-28(39)24-7-4-10-36(24)29(40)25(22-5-2-1-3-6-22)34-30(41)35-31-15-19-11-20(16-31)13-21(12-19)17-31/h18-25H,1-17H2,(H2,32,38)(H,33,39)(H2,34,35,41)
• InChIKey: YSAGNNAHXMYDJL-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide (CID 76749525) is 1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide is NC(=O)C(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)C(NC(=O)NC12CC3CC(CC(C3)C1)C2)C1CCCCC1.

What is the InChIKey of 1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is YSAGNNAHXMYDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O5/c32-27(38)26(37)23(14-18-8-9-18)33-28(39)24-7-4-10-36(24)29(40)25(22-5-2-1-3-6-22)34-30(41)35-31-15-19-11-20(16-31)13-21(12-19)17-31/h18-25H,1-17H2,(H2,32,38)(H,33,39)(H2,34,35,41).

What are the key properties of 1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide?

1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 569.75 g/mol, XLogP of 2.53, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 76749525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).