(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate

C35H48F3N5O7 — CID 58807853

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate (PubChem CID 58807853) has the molecular formula C35H48F3N5O7 and a molecular weight of 707.79 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate
• PubChem CID: 58807853
• Molecular Formula: C35H48F3N5O7
• Molecular Weight: 707.79 g/mol
• Exact Mass: 707.35
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate
• SMILES: CC(C)(C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(=O)NCC(=O)NCc1ccccc1)C2(C)C
• InChI: InChI=1S/C35H48F3N5O7/c1-32(2,3)27(42-31(49)50-34(6,7)35(36,37)38)30(48)43-18-21-24(33(21,4)5)25(43)28(46)41-22(15-19-13-14-19)26(45)29(47)40-17-23(44)39-16-20-11-9-8-10-12-20/h8-12,19,21-22,24-25,27H,13-18H2,1-7H3,(H,39,44)(H,40,47)(H,41,46)(H,42,49)/t21-,22-,24-,25-,27+/m0/s1
• InChIKey: WFAIYENPBFUDBB-ZUGAHZRVSA-N
• XLogP: 3.24
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.79
LogP ≤ 5	3.24
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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate (CID 58807853) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate is CC(C)(C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(=O)NCC(=O)NCc1ccccc1)C2(C)C.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate?

The InChIKey is WFAIYENPBFUDBB-ZUGAHZRVSA-N. The full InChI is InChI=1S/C35H48F3N5O7/c1-32(2,3)27(42-31(49)50-34(6,7)35(36,37)38)30(48)43-18-21-24(33(21,4)5)25(43)28(46)41-22(15-19-13-14-19)26(45)29(47)40-17-23(44)39-16-20-11-9-8-10-12-20/h8-12,19,21-22,24-25,27H,13-18H2,1-7H3,(H,39,44)(H,40,47)(H,41,46)(H,42,49)/t21-,22-,24-,25-,27+/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate has a molecular weight of 707.79 g/mol, XLogP of 3.24, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-[[2-(benzylamino)-2-oxoethyl]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]carbamate is sourced from PubChem (CID 58807853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).