tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C29H37Cl2N5O5 — CID 145225970

IUPACtert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCc1nc(-c2nc(-c3cc(Cl)c(OC[C@H]4[C@@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)c(Cl)c3)no2)ccc1NC(C)C
InChIInChI=1S/C29H37Cl2N5O5/c1-15(2)32-21-10-11-22(33-16(21)3)26-34-25(35-41-26)18-12-19(30)24(20(31)13-18)38-14-23-17(4)39-29(8,9)36(23)27(37)40-28(5,6)7/h10-13,15,17,23,32H,14H2,1-9H3/t17-,23+/m1/s1
InChIKeyHYTOVEABNIAYHR-HXOBKFHXSA-N
MW606.55 g/mol
LogP7.37
Rot. Bonds7

About tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 145225970) has the molecular formula C29H37Cl2N5O5 and a molecular weight of 606.55 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID145225970
Molecular FormulaC29H37Cl2N5O5
Molecular Weight606.55 g/mol
Exact Mass605.22
IUPAC Nametert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCc1nc(-c2nc(-c3cc(Cl)c(OC[C@H]4[C@@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)c(Cl)c3)no2)ccc1NC(C)C
InChIInChI=1S/C29H37Cl2N5O5/c1-15(2)32-21-10-11-22(33-16(21)3)26-34-25(35-41-26)18-12-19(30)24(20(31)13-18)38-14-23-17(4)39-29(8,9)36(23)27(37)40-28(5,6)7/h10-13,15,17,23,32H,14H2,1-9H3/t17-,23+/m1/s1
InChIKeyHYTOVEABNIAYHR-HXOBKFHXSA-N
XLogP7.37
TPSA111.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.55
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 145225970) is tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is Cc1nc(-c2nc(-c3cc(Cl)c(OC[C@H]4[C@@H](C)OC(C)(C)N4C(=O)OC(C)(C)C)c(Cl)c3)no2)ccc1NC(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HYTOVEABNIAYHR-HXOBKFHXSA-N. The full InChI is InChI=1S/C29H37Cl2N5O5/c1-15(2)32-21-10-11-22(33-16(21)3)26-34-25(35-41-26)18-12-19(30)24(20(31)13-18)38-14-23-17(4)39-29(8,9)36(23)27(37)40-28(5,6)7/h10-13,15,17,23,32H,14H2,1-9H3/t17-,23+/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 606.55 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-[[2,6-dichloro-4-[5-[6-methyl-5-(propan-2-ylamino)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 145225970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).