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

C33H40ClF4N3O7 — CID 138480116

IUPACtert-butyl (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccc(Cl)cc2C(C)(C)C)CC1)C(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C33H40ClF4N3O7/c1-32(2,3)19-13-18(34)7-8-22(19)39-30(45)31(46)41-11-9-17(10-12-41)29(44)40-23(15-25(43)48-33(4,5)6)24(42)16-47-28-26(37)20(35)14-21(36)27(28)38/h7-8,13-14,17,23-24,42H,9-12,15-16H2,1-6H3,(H,39,45)(H,40,44)/t23-,24?/m0/s1
InChIKeyXVPKWHBKJDMPKC-UXMRNZNESA-N
MW702.14 g/mol
LogP5.03
Rot. Bonds9

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

tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 138480116) has the molecular formula C33H40ClF4N3O7 and a molecular weight of 702.14 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-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-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID138480116
Molecular FormulaC33H40ClF4N3O7
Molecular Weight702.14 g/mol
Exact Mass701.25
IUPAC Nametert-butyl (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccc(Cl)cc2C(C)(C)C)CC1)C(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C33H40ClF4N3O7/c1-32(2,3)19-13-18(34)7-8-22(19)39-30(45)31(46)41-11-9-17(10-12-41)29(44)40-23(15-25(43)48-33(4,5)6)24(42)16-47-28-26(37)20(35)14-21(36)27(28)38/h7-8,13-14,17,23-24,42H,9-12,15-16H2,1-6H3,(H,39,45)(H,40,44)/t23-,24?/m0/s1
InChIKeyXVPKWHBKJDMPKC-UXMRNZNESA-N
XLogP5.03
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.14
LogP ≤ 55.03
H-Bond Donors ≤ 53
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-4-chloroanilino)-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-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 138480116) is tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-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-4-chloroanilino)-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-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccc(Cl)cc2C(C)(C)C)CC1)C(O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is XVPKWHBKJDMPKC-UXMRNZNESA-N. The full InChI is InChI=1S/C33H40ClF4N3O7/c1-32(2,3)19-13-18(34)7-8-22(19)39-30(45)31(46)41-11-9-17(10-12-41)29(44)40-23(15-25(43)48-33(4,5)6)24(42)16-47-28-26(37)20(35)14-21(36)27(28)38/h7-8,13-14,17,23-24,42H,9-12,15-16H2,1-6H3,(H,39,45)(H,40,44)/t23-,24?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
tert-butyl (3S)-3-[[1-[2-(2-tert-butyl-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 702.14 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 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-4-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 138480116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).