4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid

C38H57F2N5O8 — CID 11343189

About 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid

4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid (PubChem CID 11343189) has the molecular formula C38H57F2N5O8 and a molecular weight of 749.90 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid
• PubChem CID: 11343189
• Molecular Formula: C38H57F2N5O8
• Molecular Weight: 749.90 g/mol
• Exact Mass: 749.42
• IUPAC Name: 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)[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(=O)O)cc1)C2(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C38H57F2N5O8/c1-35(2,3)27(43-34(52)44-28(36(4,5)6)33(51)53-37(7,8)9)31(48)45-19-22-25(38(22,10)11)26(45)30(47)42-23(18-24(39)40)29(46)41-17-16-20-12-14-21(15-13-20)32(49)50/h12-15,22-28H,16-19H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)(H2,43,44,52)/t22-,23-,25-,26-,27+,28+/m0/s1
• InChIKey: GOTUUHLLMIMDAC-SQBVCQSOSA-N
• XLogP: 4.14
• TPSA: 183.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.90
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid (CID 11343189) is 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid is CC(C)(C)OC(=O)[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(=O)O)cc1)C2(C)C)C(C)(C)C)C(C)(C)C.

What is the InChIKey of 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid?

The InChIKey is GOTUUHLLMIMDAC-SQBVCQSOSA-N. The full InChI is InChI=1S/C38H57F2N5O8/c1-35(2,3)27(43-34(52)44-28(36(4,5)6)33(51)53-37(7,8)9)31(48)45-19-22-25(38(22,10)11)26(45)30(47)42-23(18-24(39)40)29(46)41-17-16-20-12-14-21(15-13-20)32(49)50/h12-15,22-28H,16-19H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)(H2,43,44,52)/t22-,23-,25-,26-,27+,28+/m0/s1.

What are the key properties of 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid?

4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid has a molecular weight of 749.90 g/mol, XLogP of 4.14, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 11343189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).