tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate

C34H45F3N6O5 — CID 171569477

IUPACtert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NC2CN(C(=O)OC(C)(C)C)CC2(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C34H45F3N6O5/c1-18(2)43-25(13-14-38-43)30(45)41-28(27(20-7-8-20)21-9-10-21)31(46)39-24-12-11-22(15-23(24)35)19(3)29(44)40-26-16-42(17-34(26,36)37)32(47)48-33(4,5)6/h11-15,18-21,26-28H,7-10,16-17H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/t19-,26?,28-/m0/s1
InChIKeyBZVZKOFHQFGSTK-AFYHLXEZSA-N
MW674.76 g/mol
LogP5.25
Rot. Bonds11

About tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate

tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate (PubChem CID 171569477) has the molecular formula C34H45F3N6O5 and a molecular weight of 674.76 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate
PubChem CID171569477
Molecular FormulaC34H45F3N6O5
Molecular Weight674.76 g/mol
Exact Mass674.34
IUPAC Nametert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NC2CN(C(=O)OC(C)(C)C)CC2(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C34H45F3N6O5/c1-18(2)43-25(13-14-38-43)30(45)41-28(27(20-7-8-20)21-9-10-21)31(46)39-24-12-11-22(15-23(24)35)19(3)29(44)40-26-16-42(17-34(26,36)37)32(47)48-33(4,5)6/h11-15,18-21,26-28H,7-10,16-17H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/t19-,26?,28-/m0/s1
InChIKeyBZVZKOFHQFGSTK-AFYHLXEZSA-N
XLogP5.25
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate (CID 171569477) is tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NC2CN(C(=O)OC(C)(C)C)CC2(F)F)cc1F)C(C1CC1)C1CC1.
What is the InChIKey of tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate?
The InChIKey is BZVZKOFHQFGSTK-AFYHLXEZSA-N. The full InChI is InChI=1S/C34H45F3N6O5/c1-18(2)43-25(13-14-38-43)30(45)41-28(27(20-7-8-20)21-9-10-21)31(46)39-24-12-11-22(15-23(24)35)19(3)29(44)40-26-16-42(17-34(26,36)37)32(47)48-33(4,5)6/h11-15,18-21,26-28H,7-10,16-17H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/t19-,26?,28-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate?
tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate has a molecular weight of 674.76 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 171569477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).