propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate

C37H48F4N4O7 — CID 507614

About propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate

propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate (PubChem CID 507614) has the molecular formula C37H48F4N4O7 and a molecular weight of 736.80 g/mol. Its IUPAC name is propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate
• PubChem CID: 507614
• Molecular Formula: C37H48F4N4O7
• Molecular Weight: 736.80 g/mol
• Exact Mass: 736.35
• IUPAC Name: propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate
• SMILES: CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)OC(C)C)cc1F)C(C)C
• InChI: InChI=1S/C37H48F4N4O7/c1-20(2)19-51-37(50)44-32(21(3)4)35(48)45-18-25(23-10-8-7-9-11-23)16-30(45)34(47)43-29(17-31(40)41)33(46)42-13-12-26-27(38)14-24(15-28(26)39)36(49)52-22(5)6/h7-11,14-15,20-22,25,29-32H,12-13,16-19H2,1-6H3,(H,42,46)(H,43,47)(H,44,50)/t25-,29+,30+,32+/m1/s1
• InChIKey: CFTSMGSRJACVIW-FCAISAGFSA-N
• XLogP: 5.12
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.80
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate?

The IUPAC name of propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate (CID 507614) is propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate.

What is the SMILES notation for propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate?

The canonical SMILES for propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate is CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)OC(C)C)cc1F)C(C)C.

What is the InChIKey of propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate?

The InChIKey is CFTSMGSRJACVIW-FCAISAGFSA-N. The full InChI is InChI=1S/C37H48F4N4O7/c1-20(2)19-51-37(50)44-32(21(3)4)35(48)45-18-25(23-10-8-7-9-11-23)16-30(45)34(47)43-29(17-31(40)41)33(46)42-13-12-26-27(38)14-24(15-28(26)39)36(49)52-22(5)6/h7-11,14-15,20-22,25,29-32H,12-13,16-19H2,1-6H3,(H,42,46)(H,43,47)(H,44,50)/t25-,29+,30+,32+/m1/s1.

What are the key properties of propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate?

propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate has a molecular weight of 736.80 g/mol, XLogP of 5.12, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate is sourced from PubChem (CID 507614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).