tert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C35H42F4N2O7 — CID 159229247

IUPACtert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CCC(NC(=O)C(=O)Cc2ccccc2C(C)(C)C)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C35H42F4N2O7/c1-34(2,3)22-10-8-7-9-20(22)15-26(42)33(46)40-21-13-11-19(12-14-21)32(45)41-25(17-28(44)48-35(4,5)6)27(43)18-47-31-29(38)23(36)16-24(37)30(31)39/h7-10,16,19,21,25H,11-15,17-18H2,1-6H3,(H,40,46)(H,41,45)/t19?,21?,25-/m0/s1
InChIKeyUUXBBWWVHTUFTJ-AJPKXHFHSA-N
MW678.72 g/mol
LogP5.19
Rot. Bonds12

About tert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

tert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 159229247) has the molecular formula C35H42F4N2O7 and a molecular weight of 678.72 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID159229247
Molecular FormulaC35H42F4N2O7
Molecular Weight678.72 g/mol
Exact Mass678.29
IUPAC Nametert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CCC(NC(=O)C(=O)Cc2ccccc2C(C)(C)C)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C35H42F4N2O7/c1-34(2,3)22-10-8-7-9-20(22)15-26(42)33(46)40-21-13-11-19(12-14-21)32(45)41-25(17-28(44)48-35(4,5)6)27(43)18-47-31-29(38)23(36)16-24(37)30(31)39/h7-10,16,19,21,25H,11-15,17-18H2,1-6H3,(H,40,46)(H,41,45)/t19?,21?,25-/m0/s1
InChIKeyUUXBBWWVHTUFTJ-AJPKXHFHSA-N
XLogP5.19
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.72
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of tert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 159229247) is tert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCC(NC(=O)C(=O)Cc2ccccc2C(C)(C)C)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of tert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is UUXBBWWVHTUFTJ-AJPKXHFHSA-N. The full InChI is InChI=1S/C35H42F4N2O7/c1-34(2,3)22-10-8-7-9-20(22)15-26(42)33(46)40-21-13-11-19(12-14-21)32(45)41-25(17-28(44)48-35(4,5)6)27(43)18-47-31-29(38)23(36)16-24(37)30(31)39/h7-10,16,19,21,25H,11-15,17-18H2,1-6H3,(H,40,46)(H,41,45)/t19?,21?,25-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
tert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 678.72 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[[3-(2-tert-butylphenyl)-2-oxopropanoyl]amino]cyclohexanecarbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 159229247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).