tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C37H56F2N6O7 — CID 11251174

About tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 11251174) has the molecular formula C37H56F2N6O7 and a molecular weight of 734.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 11251174
• Molecular Formula: C37H56F2N6O7
• Molecular Weight: 734.89 g/mol
• Exact Mass: 734.42
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(C(N)=O)cc1)C2(C)C)C(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H56F2N6O7/c1-19(2)26(33(50)52-36(6,7)8)43-34(51)44-28(35(3,4)5)32(49)45-18-22-25(37(22,9)10)27(45)31(48)42-23(17-24(38)39)30(47)41-16-15-20-11-13-21(14-12-20)29(40)46/h11-14,19,22-28H,15-18H2,1-10H3,(H2,40,46)(H,41,47)(H,42,48)(H2,43,44,51)/t22-,23-,25-,26-,27-,28+/m0/s1
• InChIKey: PEFINVBPUQWTLD-SBBQFRTFSA-N
• XLogP: 3.15
• TPSA: 189.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.89
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 11251174) is tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(C(N)=O)cc1)C2(C)C)C(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The InChIKey is PEFINVBPUQWTLD-SBBQFRTFSA-N. The full InChI is InChI=1S/C37H56F2N6O7/c1-19(2)26(33(50)52-36(6,7)8)43-34(51)44-28(35(3,4)5)32(49)45-18-22-25(37(22,9)10)27(45)31(48)42-23(17-24(38)39)30(47)41-16-15-20-11-13-21(14-12-20)29(40)46/h11-14,19,22-28H,15-18H2,1-10H3,(H2,40,46)(H,41,47)(H,42,48)(H2,43,44,51)/t22-,23-,25-,26-,27-,28+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 734.89 g/mol, XLogP of 3.15, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-[2-(4-carbamoylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 11251174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).