(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C37H49N5O5 — CID 58605293

About (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58605293) has the molecular formula C37H49N5O5 and a molecular weight of 643.83 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58605293
• Molecular Formula: C37H49N5O5
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.37
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)[C@@H]2[C@@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)C3Cc4ccccc4C3)C[C@@H]21
• InChI: InChI=1S/C37H49N5O5/c1-36(2)26-18-42(30(28(26)36)33(45)39-27(12-19-7-8-19)31(43)32(38)44)34(46)29(25-13-23-5-3-4-6-24(23)14-25)40-35(47)41-37-15-20-9-21(16-37)11-22(10-20)17-37/h3-6,19-22,25-30H,7-18H2,1-2H3,(H2,38,44)(H,39,45)(H2,40,41,47)/t20?,21?,22?,26-,27?,28-,29-,30-,37?/m0/s1
• InChIKey: YPSWXTKOFHRRFU-SIMCPXNCSA-N
• XLogP: 2.86
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	2.86
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 (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58605293) is (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)C3Cc4ccccc4C3)C[C@@H]21.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is YPSWXTKOFHRRFU-SIMCPXNCSA-N. The full InChI is InChI=1S/C37H49N5O5/c1-36(2)26-18-42(30(28(26)36)33(45)39-27(12-19-7-8-19)31(43)32(38)44)34(46)29(25-13-23-5-3-4-6-24(23)14-25)40-35(47)41-37-15-20-9-21(16-37)11-22(10-20)17-37/h3-6,19-22,25-30H,7-18H2,1-2H3,(H2,38,44)(H,39,45)(H2,40,41,47)/t20?,21?,22?,26-,27?,28-,29-,30-,37?/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 643.83 g/mol, XLogP of 2.86, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58605293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).