(5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H41N5O5 — CID 59024735

About (5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 59024735) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is (5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 59024735
• Molecular Formula: C31H41N5O5
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.31
• IUPAC Name: (5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)C2C(C(=O)NC(CC3CCC3)C(=O)C(N)=O)N(C(=O)[C@@H](Nc3nc4ccccc4o3)C3CCCCC3)C[C@@H]21
• InChI: InChI=1S/C31H41N5O5/c1-31(2)19-16-36(25(23(19)31)28(39)33-21(26(37)27(32)38)15-17-9-8-10-17)29(40)24(18-11-4-3-5-12-18)35-30-34-20-13-6-7-14-22(20)41-30/h6-7,13-14,17-19,21,23-25H,3-5,8-12,15-16H2,1-2H3,(H2,32,38)(H,33,39)(H,34,35)/t19-,21?,23?,24-,25?/m0/s1
• InChIKey: BVIKCPWFEKJRLF-ILUARIMHSA-N
• XLogP: 3.40
• TPSA: 147.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 59024735) is (5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)C2C(C(=O)NC(CC3CCC3)C(=O)C(N)=O)N(C(=O)[C@@H](Nc3nc4ccccc4o3)C3CCCCC3)C[C@@H]21.

What is the InChIKey of (5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is BVIKCPWFEKJRLF-ILUARIMHSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-31(2)19-16-36(25(23(19)31)28(39)33-21(26(37)27(32)38)15-17-9-8-10-17)29(40)24(18-11-4-3-5-12-18)35-30-34-20-13-6-7-14-22(20)41-30/h6-7,13-14,17-19,21,23-25H,3-5,8-12,15-16H2,1-2H3,(H2,32,38)(H,33,39)(H,34,35)/t19-,21?,23?,24-,25?/m0/s1.

What are the key properties of (5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 563.70 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 59024735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).