(2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide

C33H53N5O7S — CID 58793648

About (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide

(2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide (PubChem CID 58793648) has the molecular formula C33H53N5O7S and a molecular weight of 663.88 g/mol. Its IUPAC name is (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide
• PubChem CID: 58793648
• Molecular Formula: C33H53N5O7S
• Molecular Weight: 663.88 g/mol
• Exact Mass: 663.37
• IUPAC Name: (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H]2C([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C21CC1
• InChI: InChI=1S/C33H53N5O7S/c1-30(2,3)25(36-29(43)37-32(12-8-7-9-13-32)18-46(44,45)31(4,5)6)28(42)38-17-20-22(33(20)14-15-33)23(38)27(41)35-21(16-19-10-11-19)24(39)26(34)40/h19-23,25H,7-18H2,1-6H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t20-,21?,22?,23-,25+/m0/s1
• InChIKey: OQCLRMOXOPESFX-INAWYXDCSA-N
• XLogP: 2.19
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.88
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
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 (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide?

The IUPAC name of (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide (CID 58793648) is (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide.

What is the SMILES notation for (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide?

The canonical SMILES for (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1C[C@H]2C([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C21CC1.

What is the InChIKey of (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide?

The InChIKey is OQCLRMOXOPESFX-INAWYXDCSA-N. The full InChI is InChI=1S/C33H53N5O7S/c1-30(2,3)25(36-29(43)37-32(12-8-7-9-13-32)18-46(44,45)31(4,5)6)28(42)38-17-20-22(33(20)14-15-33)23(38)27(41)35-21(16-19-10-11-19)24(39)26(34)40/h19-23,25H,7-18H2,1-6H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t20-,21?,22?,23-,25+/m0/s1.

What are the key properties of (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide?

(2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide has a molecular weight of 663.88 g/mol, XLogP of 2.19, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 58793648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).