3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide

C31H53N6O7S+ — CID 123995602

About 3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide

3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 123995602) has the molecular formula C31H53N6O7S+ and a molecular weight of 653.87 g/mol. Its IUPAC name is 3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 123995602
• Molecular Formula: C31H53N6O7S+
• Molecular Weight: 653.87 g/mol
• Exact Mass: 653.37
• IUPAC Name: 3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C)[N+]2(C)C
• InChI: InChI=1S/C31H52N6O7S/c1-9-14-20(24(38)27(40)32-17-10-2)33-26(39)22-23-21(37(23,6)7)18-36(22)28(41)25(30(3,4)5)34-29(42)35-31(19-45(8,43)44)15-12-11-13-16-31/h10,20-23,25H,2,9,11-19H2,1,3-8H3,(H3-,32,33,34,35,39,40,42)/p+1
• InChIKey: LYLPAMUIUJRMEK-UHFFFAOYSA-O
• XLogP: 0.64
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.87
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of 3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide (CID 123995602) is 3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for 3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for 3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C)[N+]2(C)C.

What is the InChIKey of 3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LYLPAMUIUJRMEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H52N6O7S/c1-9-14-20(24(38)27(40)32-17-10-2)33-26(39)22-23-21(37(23,6)7)18-36(22)28(41)25(30(3,4)5)34-29(42)35-31(19-45(8,43)44)15-12-11-13-16-31/h10,20-23,25H,2,9,11-19H2,1,3-8H3,(H3-,32,33,34,35,39,40,42)/p+1.

What are the key properties of 3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide?

3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 653.87 g/mol, XLogP of 0.64, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-aza-6-azoniabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 123995602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).