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

C34H42F4N8O5 — CID 507643

IUPAC2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(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(-c2nn[nH]n2)cc1F)C(C)C
InChIInChI=1S/C34H42F4N8O5/c1-18(2)17-51-34(50)41-29(19(3)4)33(49)46-16-22(20-8-6-5-7-9-20)14-27(46)32(48)40-26(15-28(37)38)31(47)39-11-10-23-24(35)12-21(13-25(23)36)30-42-44-45-43-30/h5-9,12-13,18-19,22,26-29H,10-11,14-17H2,1-4H3,(H,39,47)(H,40,48)(H,41,50)(H,42,43,44,45)/t22-,26+,27+,29+/m1/s1
InChIKeyGTIMGSGMXUXBGT-NLALRGLNSA-N
MW718.75 g/mol
LogP3.74
Rot. Bonds15

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

2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 507643) has the molecular formula C34H42F4N8O5 and a molecular weight of 718.75 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID507643
Molecular FormulaC34H42F4N8O5
Molecular Weight718.75 g/mol
Exact Mass718.32
IUPAC Name2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(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(-c2nn[nH]n2)cc1F)C(C)C
InChIInChI=1S/C34H42F4N8O5/c1-18(2)17-51-34(50)41-29(19(3)4)33(49)46-16-22(20-8-6-5-7-9-20)14-27(46)32(48)40-26(15-28(37)38)31(47)39-11-10-23-24(35)12-21(13-25(23)36)30-42-44-45-43-30/h5-9,12-13,18-19,22,26-29H,10-11,14-17H2,1-4H3,(H,39,47)(H,40,48)(H,41,50)(H,42,43,44,45)/t22-,26+,27+,29+/m1/s1
InChIKeyGTIMGSGMXUXBGT-NLALRGLNSA-N
XLogP3.74
TPSA171.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.75
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 507643) is 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate 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(-c2nn[nH]n2)cc1F)C(C)C.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GTIMGSGMXUXBGT-NLALRGLNSA-N. The full InChI is InChI=1S/C34H42F4N8O5/c1-18(2)17-51-34(50)41-29(19(3)4)33(49)46-16-22(20-8-6-5-7-9-20)14-27(46)32(48)40-26(15-28(37)38)31(47)39-11-10-23-24(35)12-21(13-25(23)36)30-42-44-45-43-30/h5-9,12-13,18-19,22,26-29H,10-11,14-17H2,1-4H3,(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,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 718.75 g/mol, XLogP of 3.74, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 507643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).