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

C33H42F4N6O5 — CID 166470855

IUPACtert-butyl N-[2-[[(2S)-2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate
SMILESCC(C)n1nccc1C(=O)NC(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/C33H42F4N6O5/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/h11-15,17-20,25H,7-10,16H2,1-6H3,(H,38,47)(H,40,46)(H,41,44)(H,42,45)/t18-,25?/m0/s1
InChIKeyOEPNTEHRIIYDKF-CPFIQGLUSA-N
MW678.73 g/mol
LogP5.72
Rot. Bonds12

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

tert-butyl N-[2-[[(2S)-2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate (PubChem CID 166470855) has the molecular formula C33H42F4N6O5 and a molecular weight of 678.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate
PubChem CID166470855
Molecular FormulaC33H42F4N6O5
Molecular Weight678.73 g/mol
Exact Mass678.32
IUPAC Nametert-butyl N-[2-[[(2S)-2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate
SMILESCC(C)n1nccc1C(=O)NC(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/C33H42F4N6O5/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/h11-15,17-20,25H,7-10,16H2,1-6H3,(H,38,47)(H,40,46)(H,41,44)(H,42,45)/t18-,25?/m0/s1
InChIKeyOEPNTEHRIIYDKF-CPFIQGLUSA-N
XLogP5.72
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.73
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[(2S)-2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]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-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate (CID 166470855) is tert-butyl N-[2-[[(2S)-2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate is CC(C)n1nccc1C(=O)NC(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-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate?
The InChIKey is OEPNTEHRIIYDKF-CPFIQGLUSA-N. The full InChI is InChI=1S/C33H42F4N6O5/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/h11-15,17-20,25H,7-10,16H2,1-6H3,(H,38,47)(H,40,46)(H,41,44)(H,42,45)/t18-,25?/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate?
tert-butyl N-[2-[[(2S)-2-[4-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate has a molecular weight of 678.73 g/mol, XLogP of 5.72, 12 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-[[3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]prop-2-enoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3,3-trifluoropropyl]carbamate is sourced from PubChem (CID 166470855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).