tert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid

C33H33FN6O7 — CID 68957538

IUPACtert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid
SMILESCOCOc1cc(F)ccc1-c1cc(-c2cccc(NC(=O)C[C@H](C)N(C(=O)O)C(C)(C)C)c2)c(C#N)c(NC(=O)c2ccno2)n1
InChIInChI=1S/C33H33FN6O7/c1-19(40(32(43)44)33(2,3)4)13-29(41)37-22-8-6-7-20(14-22)24-16-26(23-10-9-21(34)15-28(23)46-18-45-5)38-30(25(24)17-35)39-31(42)27-11-12-36-47-27/h6-12,14-16,19H,13,18H2,1-5H3,(H,37,41)(H,43,44)(H,38,39,42)/t19-/m0/s1
InChIKeyWXMHKCAVYFELDB-IBGZPJMESA-N
MW644.66 g/mol
LogP6.14
Rot. Bonds11

About tert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid

tert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid (PubChem CID 68957538) has the molecular formula C33H33FN6O7 and a molecular weight of 644.66 g/mol. Its IUPAC name is tert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid
PubChem CID68957538
Molecular FormulaC33H33FN6O7
Molecular Weight644.66 g/mol
Exact Mass644.24
IUPAC Nametert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid
SMILESCOCOc1cc(F)ccc1-c1cc(-c2cccc(NC(=O)C[C@H](C)N(C(=O)O)C(C)(C)C)c2)c(C#N)c(NC(=O)c2ccno2)n1
InChIInChI=1S/C33H33FN6O7/c1-19(40(32(43)44)33(2,3)4)13-29(41)37-22-8-6-7-20(14-22)24-16-26(23-10-9-21(34)15-28(23)46-18-45-5)38-30(25(24)17-35)39-31(42)27-11-12-36-47-27/h6-12,14-16,19H,13,18H2,1-5H3,(H,37,41)(H,43,44)(H,38,39,42)/t19-/m0/s1
InChIKeyWXMHKCAVYFELDB-IBGZPJMESA-N
XLogP6.14
TPSA179.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid (CID 68957538) is tert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid is COCOc1cc(F)ccc1-c1cc(-c2cccc(NC(=O)C[C@H](C)N(C(=O)O)C(C)(C)C)c2)c(C#N)c(NC(=O)c2ccno2)n1.
What is the InChIKey of tert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid?
The InChIKey is WXMHKCAVYFELDB-IBGZPJMESA-N. The full InChI is InChI=1S/C33H33FN6O7/c1-19(40(32(43)44)33(2,3)4)13-29(41)37-22-8-6-7-20(14-22)24-16-26(23-10-9-21(34)15-28(23)46-18-45-5)38-30(25(24)17-35)39-31(42)27-11-12-36-47-27/h6-12,14-16,19H,13,18H2,1-5H3,(H,37,41)(H,43,44)(H,38,39,42)/t19-/m0/s1.
What are the key properties of tert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid?
tert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 644.66 g/mol, XLogP of 6.14, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68957538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).