(1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate

C35H50N6O8 — CID 58846355

About (1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate

(1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate (PubChem CID 58846355) has the molecular formula C35H50N6O8 and a molecular weight of 682.82 g/mol. Its IUPAC name is (1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate
• PubChem CID: 58846355
• Molecular Formula: C35H50N6O8
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.37
• IUPAC Name: (1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(C(=O)OCc2cc[n+]([O-])cc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C35H50N6O8/c1-33(2,3)27(38-32(47)39-35(13-7-6-8-14-35)31(46)49-19-21-11-15-40(48)16-12-21)30(45)41-18-22-24(34(22,4)5)25(41)29(44)37-23(17-20-9-10-20)26(42)28(36)43/h11-12,15-16,20,22-25,27H,6-10,13-14,17-19H2,1-5H3,(H2,36,43)(H,37,44)(H2,38,39,47)/t22-,23?,24-,25-,27+/m0/s1
• InChIKey: VQVDWLAJPVVTLO-VJFXSFEUSA-N
• XLogP: 1.60
• TPSA: 203.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate?

The IUPAC name of (1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate (CID 58846355) is (1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate.

What is the SMILES notation for (1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate?

The canonical SMILES for (1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate is CC(C)(C)[C@H](NC(=O)NC1(C(=O)OCc2cc[n+]([O-])cc2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C.

What is the InChIKey of (1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate?

The InChIKey is VQVDWLAJPVVTLO-VJFXSFEUSA-N. The full InChI is InChI=1S/C35H50N6O8/c1-33(2,3)27(38-32(47)39-35(13-7-6-8-14-35)31(46)49-19-21-11-15-40(48)16-12-21)30(45)41-18-22-24(34(22,4)5)25(41)29(44)37-23(17-20-9-10-20)26(42)28(36)43/h11-12,15-16,20,22-25,27H,6-10,13-14,17-19H2,1-5H3,(H2,36,43)(H,37,44)(H2,38,39,47)/t22-,23?,24-,25-,27+/m0/s1.

What are the key properties of (1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate?

(1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate has a molecular weight of 682.82 g/mol, XLogP of 1.60, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxidopyridin-1-ium-4-yl)methyl 1-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 58846355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).