2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C34H48F4N8O7S — CID 507645

About 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 507645) has the molecular formula C34H48F4N8O7S and a molecular weight of 788.87 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 507645
• Molecular Formula: C34H48F4N8O7S
• Molecular Weight: 788.87 g/mol
• Exact Mass: 788.33
• IUPAC Name: 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](S(=O)(=O)C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(-c2nn[nH]n2)cc1F)C(C)C
• InChI: InChI=1S/C34H48F4N8O7S/c1-18(2)17-53-34(50)41-29(19(3)4)33(49)46-16-22(54(51,52)21-8-6-5-7-9-21)14-27(46)32(48)40-26(15-28(37)38)31(47)39-11-10-23-24(35)12-20(13-25(23)36)30-42-44-45-43-30/h12-13,18-19,21-22,26-29H,5-11,14-17H2,1-4H3,(H,39,47)(H,40,48)(H,41,50)(H,42,43,44,45)/t22-,26+,27+,29+/m1/s1
• InChIKey: RGKNONVNFOBIIF-NLALRGLNSA-N
• XLogP: 3.07
• TPSA: 205.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.87
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 507645) is 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](S(=O)(=O)C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(-c2nn[nH]n2)cc1F)C(C)C.

What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RGKNONVNFOBIIF-NLALRGLNSA-N. The full InChI is InChI=1S/C34H48F4N8O7S/c1-18(2)17-53-34(50)41-29(19(3)4)33(49)46-16-22(54(51,52)21-8-6-5-7-9-21)14-27(46)32(48)40-26(15-28(37)38)31(47)39-11-10-23-24(35)12-20(13-25(23)36)30-42-44-45-43-30/h12-13,18-19,21-22,26-29H,5-11,14-17H2,1-4H3,(H,39,47)(H,40,48)(H,41,50)(H,42,43,44,45)/t22-,26+,27+,29+/m1/s1.

What are the key properties of 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 788.87 g/mol, XLogP of 3.07, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-cyclohexylsulfonyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 507645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).