tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate

C39H57F3N6O5 — CID 175570486

IUPACtert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate
SMILESCC(C)n1nc([C@@H](C(=O)Nc2ccc([C@H](C)C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C)cc2F)C(C2CCCCC2)C2CCCCC2)cc1C(N)=O
InChIInChI=1S/C39H57F3N6O5/c1-23(2)48-31(34(43)49)20-30(47-48)33(32(25-13-9-7-10-14-25)26-15-11-8-12-16-26)36(51)46-29-18-17-27(19-28(29)40)24(3)35(50)44-21-39(41,42)22-45-37(52)53-38(4,5)6/h17-20,23-26,32-33H,7-16,21-22H2,1-6H3,(H2,43,49)(H,44,50)(H,45,52)(H,46,51)/t24-,33+/m0/s1
InChIKeyZAOQTOPSGNTHJI-CAQRMWTPSA-N
MW746.92 g/mol
LogP7.58
Rot. Bonds14

About tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate (PubChem CID 175570486) has the molecular formula C39H57F3N6O5 and a molecular weight of 746.92 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate
PubChem CID175570486
Molecular FormulaC39H57F3N6O5
Molecular Weight746.92 g/mol
Exact Mass746.43
IUPAC Nametert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate
SMILESCC(C)n1nc([C@@H](C(=O)Nc2ccc([C@H](C)C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C)cc2F)C(C2CCCCC2)C2CCCCC2)cc1C(N)=O
InChIInChI=1S/C39H57F3N6O5/c1-23(2)48-31(34(43)49)20-30(47-48)33(32(25-13-9-7-10-14-25)26-15-11-8-12-16-26)36(51)46-29-18-17-27(19-28(29)40)24(3)35(50)44-21-39(41,42)22-45-37(52)53-38(4,5)6/h17-20,23-26,32-33H,7-16,21-22H2,1-6H3,(H2,43,49)(H,44,50)(H,45,52)(H,46,51)/t24-,33+/m0/s1
InChIKeyZAOQTOPSGNTHJI-CAQRMWTPSA-N
XLogP7.58
TPSA157.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.92
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate (CID 175570486) is tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate is CC(C)n1nc([C@@H](C(=O)Nc2ccc([C@H](C)C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C)cc2F)C(C2CCCCC2)C2CCCCC2)cc1C(N)=O.
What is the InChIKey of tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate?
The InChIKey is ZAOQTOPSGNTHJI-CAQRMWTPSA-N. The full InChI is InChI=1S/C39H57F3N6O5/c1-23(2)48-31(34(43)49)20-30(47-48)33(32(25-13-9-7-10-14-25)26-15-11-8-12-16-26)36(51)46-29-18-17-27(19-28(29)40)24(3)35(50)44-21-39(41,42)22-45-37(52)53-38(4,5)6/h17-20,23-26,32-33H,7-16,21-22H2,1-6H3,(H2,43,49)(H,44,50)(H,45,52)(H,46,51)/t24-,33+/m0/s1.
What are the key properties of tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate has a molecular weight of 746.92 g/mol, XLogP of 7.58, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-2-(5-carbamoyl-1-propan-2-ylpyrazol-3-yl)-3,3-dicyclohexylpropanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 175570486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).