(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H49F3N6O7S — CID 58769942

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58769942) has the molecular formula C30H49F3N6O7S and a molecular weight of 694.82 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58769942
• Molecular Formula: C30H49F3N6O7S
• Molecular Weight: 694.82 g/mol
• Exact Mass: 694.33
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C30H49F3N6O7S/c1-16(2)19(15-38-12-9-13-47(38,45)46)36-27(44)37-23(28(3,4)5)26(43)39-14-17-20(29(17,6)7)21(39)24(41)35-18(10-11-30(31,32)33)22(40)25(42)34-8/h16-21,23H,9-15H2,1-8H3,(H,34,42)(H,35,41)(H2,36,37,44)/t17-,18?,19+,20-,21-,23+/m0/s1
• InChIKey: PTEYHKIBDWQKMK-JRCUGHPRSA-N
• XLogP: 1.39
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.82
LogP ≤ 5	1.39
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 (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58769942) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is PTEYHKIBDWQKMK-JRCUGHPRSA-N. The full InChI is InChI=1S/C30H49F3N6O7S/c1-16(2)19(15-38-12-9-13-47(38,45)46)36-27(44)37-23(28(3,4)5)26(43)39-14-17-20(29(17,6)7)21(39)24(41)35-18(10-11-30(31,32)33)22(40)25(42)34-8/h16-21,23H,9-15H2,1-8H3,(H,34,42)(H,35,41)(H2,36,37,44)/t17-,18?,19+,20-,21-,23+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 694.82 g/mol, XLogP of 1.39, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58769942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).