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

C29H39ClFN5O6 — CID 59504195

IUPACtert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-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)cc2Cl)cc(NC(C)C)n1
InChIInChI=1S/C29H39ClFN5O6/c1-15(2)32-24-11-18(10-16(3)33-24)25(37)34-35-26(38)19-12-21(31)23(13-20(19)30)40-14-22-17(4)41-29(8,9)36(22)27(39)42-28(5,6)7/h10-13,15,17,22H,14H2,1-9H3,(H,32,33)(H,34,37)(H,35,38)/t17-,22+/m1/s1
InChIKeyKUJOUULMMPVISA-VGSWGCGISA-N
MW608.11 g/mol
LogP5.22
Rot. Bonds7

About tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-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 (4S,5R)-4-[[5-chloro-2-fluoro-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 59504195) has the molecular formula C29H39ClFN5O6 and a molecular weight of 608.11 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-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 (4S,5R)-4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID59504195
Molecular FormulaC29H39ClFN5O6
Molecular Weight608.11 g/mol
Exact Mass607.26
IUPAC Nametert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-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)cc2Cl)cc(NC(C)C)n1
InChIInChI=1S/C29H39ClFN5O6/c1-15(2)32-24-11-18(10-16(3)33-24)25(37)34-35-26(38)19-12-21(31)23(13-20(19)30)40-14-22-17(4)41-29(8,9)36(22)27(39)42-28(5,6)7/h10-13,15,17,22H,14H2,1-9H3,(H,32,33)(H,34,37)(H,35,38)/t17-,22+/m1/s1
InChIKeyKUJOUULMMPVISA-VGSWGCGISA-N
XLogP5.22
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.11
LogP ≤ 55.22
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 (4S,5R)-4-[[5-chloro-2-fluoro-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 (4S,5R)-4-[[5-chloro-2-fluoro-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 59504195) is tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-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 (4S,5R)-4-[[5-chloro-2-fluoro-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 (4S,5R)-4-[[5-chloro-2-fluoro-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)cc2Cl)cc(NC(C)C)n1.
What is the InChIKey of tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-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 KUJOUULMMPVISA-VGSWGCGISA-N. The full InChI is InChI=1S/C29H39ClFN5O6/c1-15(2)32-24-11-18(10-16(3)33-24)25(37)34-35-26(38)19-12-21(31)23(13-20(19)30)40-14-22-17(4)41-29(8,9)36(22)27(39)42-28(5,6)7/h10-13,15,17,22H,14H2,1-9H3,(H,32,33)(H,34,37)(H,35,38)/t17-,22+/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-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 (4S,5R)-4-[[5-chloro-2-fluoro-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 608.11 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-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 59504195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).