[1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid

C30H49N5O7S — CID 123996180

About [1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid

[1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid (PubChem CID 123996180) has the molecular formula C30H49N5O7S and a molecular weight of 623.82 g/mol. Its IUPAC name is [1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid.

Molecular Properties

• Compound Name: [1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid
• PubChem CID: 123996180
• Molecular Formula: C30H49N5O7S
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.34
• IUPAC Name: [1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid
• SMILES: CCCCC(NC(=O)C1C2CC2CN1C(=O)C(NC(=O)NC1(CS(=O)O)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C30H49N5O7S/c1-5-6-10-21(23(36)26(38)31-19-11-12-19)32-25(37)22-20-15-18(20)16-35(22)27(39)24(29(2,3)4)33-28(40)34-30(17-43(41)42)13-8-7-9-14-30/h18-22,24H,5-17H2,1-4H3,(H,31,38)(H,32,37)(H,41,42)(H2,33,34,40)
• InChIKey: PYSLRNGBKAXWIJ-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 174.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid?

The IUPAC name of [1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid (CID 123996180) is [1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid.

What is the SMILES notation for [1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid?

The canonical SMILES for [1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid is CCCCC(NC(=O)C1C2CC2CN1C(=O)C(NC(=O)NC1(CS(=O)O)CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of [1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid?

The InChIKey is PYSLRNGBKAXWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N5O7S/c1-5-6-10-21(23(36)26(38)31-19-11-12-19)32-25(37)22-20-15-18(20)16-35(22)27(39)24(29(2,3)4)33-28(40)34-30(17-43(41)42)13-8-7-9-14-30/h18-22,24H,5-17H2,1-4H3,(H,31,38)(H,32,37)(H,41,42)(H2,33,34,40).

What are the key properties of [1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid?

[1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid has a molecular weight of 623.82 g/mol, XLogP of 1.99, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[2-[[1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexyl]methanesulfinic acid is sourced from PubChem (CID 123996180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).