4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid

C28H39F2N3O5 — CID 59833015

About 4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid

4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid (PubChem CID 59833015) has the molecular formula C28H39F2N3O5 and a molecular weight of 535.63 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid
• PubChem CID: 59833015
• Molecular Formula: C28H39F2N3O5
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.29
• IUPAC Name: 4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](C(=O)N1CC2C([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C28H39F2N3O5/c1-15(27(2,3)4)25(36)33-14-18-21(28(18,5)6)22(33)24(35)32-19(13-20(29)30)23(34)31-12-11-16-7-9-17(10-8-16)26(37)38/h7-10,15,18-22H,11-14H2,1-6H3,(H,31,34)(H,32,35)(H,37,38)/t15-,18?,19+,21?,22+/m1/s1
• InChIKey: QNOKCFOHPXWQJZ-UWZKFKONSA-N
• XLogP: 3.35
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid (CID 59833015) is 4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-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-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid is C[C@H](C(=O)N1CC2C([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1)C2(C)C)C(C)(C)C.

What is the InChIKey of 4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid?

The InChIKey is QNOKCFOHPXWQJZ-UWZKFKONSA-N. The full InChI is InChI=1S/C28H39F2N3O5/c1-15(27(2,3)4)25(36)33-14-18-21(28(18,5)6)22(33)24(35)32-19(13-20(29)30)23(34)31-12-11-16-7-9-17(10-8-16)26(37)38/h7-10,15,18-22H,11-14H2,1-6H3,(H,31,34)(H,32,35)(H,37,38)/t15-,18?,19+,21?,22+/m1/s1.

What are the key properties of 4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid?

4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid has a molecular weight of 535.63 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-2-[[(2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 59833015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).