tert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C30H42FN5O6 — CID 145226088

IUPACtert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCc1cc(C(=O)NNC(=O)c2cc(F)c(OC[C@@H]3[C@@H](C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2C)cc(NC(C)C)n1
InChIInChI=1S/C30H42FN5O6/c1-16(2)32-25-13-20(12-18(4)33-25)26(37)34-35-27(38)21-14-22(31)24(11-17(21)3)40-15-23-19(5)41-30(9,10)36(23)28(39)42-29(6,7)8/h11-14,16,19,23H,15H2,1-10H3,(H,32,33)(H,34,37)(H,35,38)/t19-,23-/m1/s1
InChIKeyIKSVULSNUBKOMU-AUSIDOKSSA-N
MW587.69 g/mol
LogP4.87
Rot. Bonds7

About tert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 145226088) has the molecular formula C30H42FN5O6 and a molecular weight of 587.69 g/mol. Its IUPAC name is tert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID145226088
Molecular FormulaC30H42FN5O6
Molecular Weight587.69 g/mol
Exact Mass587.31
IUPAC Nametert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCc1cc(C(=O)NNC(=O)c2cc(F)c(OC[C@@H]3[C@@H](C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2C)cc(NC(C)C)n1
InChIInChI=1S/C30H42FN5O6/c1-16(2)32-25-13-20(12-18(4)33-25)26(37)34-35-27(38)21-14-22(31)24(11-17(21)3)40-15-23-19(5)41-30(9,10)36(23)28(39)42-29(6,7)8/h11-14,16,19,23H,15H2,1-10H3,(H,32,33)(H,34,37)(H,35,38)/t19-,23-/m1/s1
InChIKeyIKSVULSNUBKOMU-AUSIDOKSSA-N
XLogP4.87
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 145226088) is tert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is Cc1cc(C(=O)NNC(=O)c2cc(F)c(OC[C@@H]3[C@@H](C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2C)cc(NC(C)C)n1.
What is the InChIKey of tert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is IKSVULSNUBKOMU-AUSIDOKSSA-N. The full InChI is InChI=1S/C30H42FN5O6/c1-16(2)32-25-13-20(12-18(4)33-25)26(37)34-35-27(38)21-14-22(31)24(11-17(21)3)40-15-23-19(5)41-30(9,10)36(23)28(39)42-29(6,7)8/h11-14,16,19,23H,15H2,1-10H3,(H,32,33)(H,34,37)(H,35,38)/t19-,23-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 587.69 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-4-[[2-fluoro-5-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 145226088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).