tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C34H43F4N3O7 — CID 138480138

IUPACtert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCN(C(=O)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(O)COc2c(F)c(F)cc(F)c2F)CC1)c1ccccc1C(C)(C)C
InChIInChI=1S/C34H43F4N3O7/c1-33(2,3)20-10-8-9-11-24(20)40(7)31(45)32(46)41-14-12-19(13-15-41)30(44)39-23(17-26(43)48-34(4,5)6)25(42)18-47-29-27(37)21(35)16-22(36)28(29)38/h8-11,16,19,23,25,42H,12-15,17-18H2,1-7H3,(H,39,44)/t23-,25?/m0/s1
InChIKeyGJGGTWZYDQXNPH-LFQPHHBNSA-N
MW681.72 g/mol
LogP4.40
Rot. Bonds9

About tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 138480138) has the molecular formula C34H43F4N3O7 and a molecular weight of 681.72 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID138480138
Molecular FormulaC34H43F4N3O7
Molecular Weight681.72 g/mol
Exact Mass681.30
IUPAC Nametert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCN(C(=O)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(O)COc2c(F)c(F)cc(F)c2F)CC1)c1ccccc1C(C)(C)C
InChIInChI=1S/C34H43F4N3O7/c1-33(2,3)20-10-8-9-11-24(20)40(7)31(45)32(46)41-14-12-19(13-15-41)30(44)39-23(17-26(43)48-34(4,5)6)25(42)18-47-29-27(37)21(35)16-22(36)28(29)38/h8-11,16,19,23,25,42H,12-15,17-18H2,1-7H3,(H,39,44)/t23-,25?/m0/s1
InChIKeyGJGGTWZYDQXNPH-LFQPHHBNSA-N
XLogP4.40
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.72
LogP ≤ 54.40
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-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 138480138) is tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CN(C(=O)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(O)COc2c(F)c(F)cc(F)c2F)CC1)c1ccccc1C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is GJGGTWZYDQXNPH-LFQPHHBNSA-N. The full InChI is InChI=1S/C34H43F4N3O7/c1-33(2,3)20-10-8-9-11-24(20)40(7)31(45)32(46)41-14-12-19(13-15-41)30(44)39-23(17-26(43)48-34(4,5)6)25(42)18-47-29-27(37)21(35)16-22(36)28(29)38/h8-11,16,19,23,25,42H,12-15,17-18H2,1-7H3,(H,39,44)/t23-,25?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 681.72 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-N-methylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 138480138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).