(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H51N7O7S — CID 70891077

About (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70891077) has the molecular formula C29H51N7O7S and a molecular weight of 641.84 g/mol. Its IUPAC name is (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70891077
• Molecular Formula: C29H51N7O7S
• Molecular Weight: 641.84 g/mol
• Exact Mass: 641.36
• IUPAC Name: (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CN(C)S(=O)(=O)NC[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C29H51N7O7S/c1-27(2,3)17(13-31-44(42,43)35(9)10)32-26(41)34-22(28(4,5)6)25(40)36-14-16-18(29(16,7)8)20(36)24(39)33-19(15-11-12-15)21(37)23(30)38/h15-20,22,31H,11-14H2,1-10H3,(H2,30,38)(H,33,39)(H2,32,34,41)/t16-,17+,18-,19?,20-,22+/m0/s1
• InChIKey: GLFDZUYAHPQGBP-GSBCZHFYSA-N
• XLogP: -0.06
• TPSA: 200.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.84
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	5
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 (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70891077) is (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CN(C)S(=O)(=O)NC[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is GLFDZUYAHPQGBP-GSBCZHFYSA-N. The full InChI is InChI=1S/C29H51N7O7S/c1-27(2,3)17(13-31-44(42,43)35(9)10)32-26(41)34-22(28(4,5)6)25(40)36-14-16-18(29(16,7)8)20(36)24(39)33-19(15-11-12-15)21(37)23(30)38/h15-20,22,31H,11-14H2,1-10H3,(H2,30,38)(H,33,39)(H2,32,34,41)/t16-,17+,18-,19?,20-,22+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 641.84 g/mol, XLogP of -0.06, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(dimethylsulfamoylamino)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70891077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).