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

C31H41ClFN5O6 — CID 59504237

IUPACtert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-[[[2-[propan-2-yl(prop-2-enyl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCN(c1cc(C(=O)NNC(=O)c2cc(F)c(OC[C@H]3[C@@H](C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2Cl)ccn1)C(C)C
InChIInChI=1S/C31H41ClFN5O6/c1-10-13-37(18(2)3)26-14-20(11-12-34-26)27(39)35-36-28(40)21-15-23(33)25(16-22(21)32)42-17-24-19(4)43-31(8,9)38(24)29(41)44-30(5,6)7/h10-12,14-16,18-19,24H,1,13,17H2,2-9H3,(H,35,39)(H,36,40)/t19-,24+/m1/s1
InChIKeyOVPPXNIFGWLHGP-DVECYGJZSA-N
MW634.15 g/mol
LogP5.49
Rot. Bonds9

About tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-[[[2-[propan-2-yl(prop-2-enyl)amino]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-[propan-2-yl(prop-2-enyl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 59504237) has the molecular formula C31H41ClFN5O6 and a molecular weight of 634.15 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-[[[2-[propan-2-yl(prop-2-enyl)amino]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-[propan-2-yl(prop-2-enyl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID59504237
Molecular FormulaC31H41ClFN5O6
Molecular Weight634.15 g/mol
Exact Mass633.27
IUPAC Nametert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-[[[2-[propan-2-yl(prop-2-enyl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCN(c1cc(C(=O)NNC(=O)c2cc(F)c(OC[C@H]3[C@@H](C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2Cl)ccn1)C(C)C
InChIInChI=1S/C31H41ClFN5O6/c1-10-13-37(18(2)3)26-14-20(11-12-34-26)27(39)35-36-28(40)21-15-23(33)25(16-22(21)32)42-17-24-19(4)43-31(8,9)38(24)29(41)44-30(5,6)7/h10-12,14-16,18-19,24H,1,13,17H2,2-9H3,(H,35,39)(H,36,40)/t19-,24+/m1/s1
InChIKeyOVPPXNIFGWLHGP-DVECYGJZSA-N
XLogP5.49
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.15
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[propan-2-yl(prop-2-enyl)amino]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-[propan-2-yl(prop-2-enyl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 59504237) is tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-[[[2-[propan-2-yl(prop-2-enyl)amino]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-[propan-2-yl(prop-2-enyl)amino]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-[propan-2-yl(prop-2-enyl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C=CCN(c1cc(C(=O)NNC(=O)c2cc(F)c(OC[C@H]3[C@@H](C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2Cl)ccn1)C(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-[[[2-[propan-2-yl(prop-2-enyl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is OVPPXNIFGWLHGP-DVECYGJZSA-N. The full InChI is InChI=1S/C31H41ClFN5O6/c1-10-13-37(18(2)3)26-14-20(11-12-34-26)27(39)35-36-28(40)21-15-23(33)25(16-22(21)32)42-17-24-19(4)43-31(8,9)38(24)29(41)44-30(5,6)7/h10-12,14-16,18-19,24H,1,13,17H2,2-9H3,(H,35,39)(H,36,40)/t19-,24+/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-[[5-chloro-2-fluoro-4-[[[2-[propan-2-yl(prop-2-enyl)amino]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-[propan-2-yl(prop-2-enyl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 634.15 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 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-[propan-2-yl(prop-2-enyl)amino]pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 59504237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).