tert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C26H29F4N3O7 — CID 11592245

IUPACtert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC[C@@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(C)=O)c1=O
InChIInChI=1S/C26H29F4N3O7/c1-6-18(33-9-7-8-16(25(33)38)31-13(2)34)24(37)32-17(11-20(36)40-26(3,4)5)19(35)12-39-23-21(29)14(27)10-15(28)22(23)30/h7-10,17-18H,6,11-12H2,1-5H3,(H,31,34)(H,32,37)/t17-,18-/m0/s1
InChIKeyYQBMVAHWJDBUMJ-ROUUACIJSA-N
MW571.52 g/mol
LogP3.18
Rot. Bonds11

About tert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

tert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 11592245) has the molecular formula C26H29F4N3O7 and a molecular weight of 571.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID11592245
Molecular FormulaC26H29F4N3O7
Molecular Weight571.52 g/mol
Exact Mass571.19
IUPAC Nametert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC[C@@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(C)=O)c1=O
InChIInChI=1S/C26H29F4N3O7/c1-6-18(33-9-7-8-16(25(33)38)31-13(2)34)24(37)32-17(11-20(36)40-26(3,4)5)19(35)12-39-23-21(29)14(27)10-15(28)22(23)30/h7-10,17-18H,6,11-12H2,1-5H3,(H,31,34)(H,32,37)/t17-,18-/m0/s1
InChIKeyYQBMVAHWJDBUMJ-ROUUACIJSA-N
XLogP3.18
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of tert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 11592245) is tert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC[C@@H](C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(C)=O)c1=O.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is YQBMVAHWJDBUMJ-ROUUACIJSA-N. The full InChI is InChI=1S/C26H29F4N3O7/c1-6-18(33-9-7-8-16(25(33)38)31-13(2)34)24(37)32-17(11-20(36)40-26(3,4)5)19(35)12-39-23-21(29)14(27)10-15(28)22(23)30/h7-10,17-18H,6,11-12H2,1-5H3,(H,31,34)(H,32,37)/t17-,18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
tert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 571.52 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 11592245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).