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

C34H44F2N8O5 — CID 507608

IUPAC2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-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)NCCc1ccc(-c2nn[nH]n2)cc1)C(C)C
InChIInChI=1S/C34H44F2N8O5/c1-20(2)19-49-34(48)39-29(21(3)4)33(47)44-18-25(23-8-6-5-7-9-23)16-27(44)32(46)38-26(17-28(35)36)31(45)37-15-14-22-10-12-24(13-11-22)30-40-42-43-41-30/h5-13,20-21,25-29H,14-19H2,1-4H3,(H,37,45)(H,38,46)(H,39,48)(H,40,41,42,43)/t25-,26+,27+,29+/m1/s1
InChIKeyOKLLTHMLEJNVKF-COROXYKFSA-N
MW682.77 g/mol
LogP3.46
Rot. Bonds15

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

2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 507608) has the molecular formula C34H44F2N8O5 and a molecular weight of 682.77 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-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)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID507608
Molecular FormulaC34H44F2N8O5
Molecular Weight682.77 g/mol
Exact Mass682.34
IUPAC Name2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-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)NCCc1ccc(-c2nn[nH]n2)cc1)C(C)C
InChIInChI=1S/C34H44F2N8O5/c1-20(2)19-49-34(48)39-29(21(3)4)33(47)44-18-25(23-8-6-5-7-9-23)16-27(44)32(46)38-26(17-28(35)36)31(45)37-15-14-22-10-12-24(13-11-22)30-40-42-43-41-30/h5-13,20-21,25-29H,14-19H2,1-4H3,(H,37,45)(H,38,46)(H,39,48)(H,40,41,42,43)/t25-,26+,27+,29+/m1/s1
InChIKeyOKLLTHMLEJNVKF-COROXYKFSA-N
XLogP3.46
TPSA171.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.77
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-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)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 507608) is 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-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)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-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)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-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)NCCc1ccc(-c2nn[nH]n2)cc1)C(C)C.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OKLLTHMLEJNVKF-COROXYKFSA-N. The full InChI is InChI=1S/C34H44F2N8O5/c1-20(2)19-49-34(48)39-29(21(3)4)33(47)44-18-25(23-8-6-5-7-9-23)16-27(44)32(46)38-26(17-28(35)36)31(45)37-15-14-22-10-12-24(13-11-22)30-40-42-43-41-30/h5-13,20-21,25-29H,14-19H2,1-4H3,(H,37,45)(H,38,46)(H,39,48)(H,40,41,42,43)/t25-,26+,27+,29+/m1/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 682.77 g/mol, XLogP of 3.46, 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)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 507608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).