(1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H45N5O5 — CID 46885462

About (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46885462) has the molecular formula C27H45N5O5 and a molecular weight of 519.69 g/mol. Its IUPAC name is (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 46885462
• Molecular Formula: C27H45N5O5
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.34
• IUPAC Name: (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C27H45N5O5/c1-7-11-17(21(33)22(28)34)29-23(35)20-18-16(27(18,5)6)14-32(20)24(36)19(15-12-9-8-10-13-15)30-25(37)31-26(2,3)4/h15-20H,7-14H2,1-6H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t16-,17?,18-,19-,20-/m0/s1
• InChIKey: JCPXKWWNPBKSOC-CRJJDSQLSA-N
• XLogP: 1.86
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	1.86
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)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46885462) is (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(N)=O.

What is the InChIKey of (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is JCPXKWWNPBKSOC-CRJJDSQLSA-N. The full InChI is InChI=1S/C27H45N5O5/c1-7-11-17(21(33)22(28)34)29-23(35)20-18-16(27(18,5)6)14-32(20)24(36)19(15-12-9-8-10-13-15)30-25(37)31-26(2,3)4/h15-20H,7-14H2,1-6H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t16-,17?,18-,19-,20-/m0/s1.

What are the key properties of (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 519.69 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46885462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).