tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate

C33H44F4N6O5 — CID 166470575

IUPACtert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NC(CNC(=O)OC(C)(C)C)C(F)(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C33H44F4N6O5/c1-17(2)43-24(13-14-39-43)29(45)42-27(26(19-7-8-19)20-9-10-20)30(46)40-23-12-11-21(15-22(23)34)18(3)28(44)41-25(33(35,36)37)16-38-31(47)48-32(4,5)6/h11-15,17-20,25-27H,7-10,16H2,1-6H3,(H,38,47)(H,40,46)(H,41,44)(H,42,45)/t18-,25?,27-/m0/s1
InChIKeyCDNZGFFYXADVEH-CGOBKJRRSA-N
MW680.74 g/mol
LogP5.45
Rot. Bonds13

About tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate

tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate (PubChem CID 166470575) has the molecular formula C33H44F4N6O5 and a molecular weight of 680.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate
PubChem CID166470575
Molecular FormulaC33H44F4N6O5
Molecular Weight680.74 g/mol
Exact Mass680.33
IUPAC Nametert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NC(CNC(=O)OC(C)(C)C)C(F)(F)F)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C33H44F4N6O5/c1-17(2)43-24(13-14-39-43)29(45)42-27(26(19-7-8-19)20-9-10-20)30(46)40-23-12-11-21(15-22(23)34)18(3)28(44)41-25(33(35,36)37)16-38-31(47)48-32(4,5)6/h11-15,17-20,25-27H,7-10,16H2,1-6H3,(H,38,47)(H,40,46)(H,41,44)(H,42,45)/t18-,25?,27-/m0/s1
InChIKeyCDNZGFFYXADVEH-CGOBKJRRSA-N
XLogP5.45
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate (CID 166470575) is tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NC(CNC(=O)OC(C)(C)C)C(F)(F)F)cc1F)C(C1CC1)C1CC1.
What is the InChIKey of tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate?
The InChIKey is CDNZGFFYXADVEH-CGOBKJRRSA-N. The full InChI is InChI=1S/C33H44F4N6O5/c1-17(2)43-24(13-14-39-43)29(45)42-27(26(19-7-8-19)20-9-10-20)30(46)40-23-12-11-21(15-22(23)34)18(3)28(44)41-25(33(35,36)37)16-38-31(47)48-32(4,5)6/h11-15,17-20,25-27H,7-10,16H2,1-6H3,(H,38,47)(H,40,46)(H,41,44)(H,42,45)/t18-,25?,27-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate?
tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate has a molecular weight of 680.74 g/mol, XLogP of 5.45, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate is sourced from PubChem (CID 166470575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).